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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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/46FL_2GC_5-c18ee857/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/46FL_2GC_5-c18ee857/inputs/seq.fa: 1 curr_seq: _gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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 46 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: 235 n_atoms_counter: 235 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((.((((......))))))..................._ chain: 1: _.................((((.........))))............_ nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 19, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 18, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 17, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 46.000000 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: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (S_DIST_RNA) chem. 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: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (S_DIST_RNA) chem. 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: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (S_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: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (S_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: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 246.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 246.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642496 (E_RNA) where: Base-Base interactions energy: -3.257 where: short stacking energy: -3.257 Base-Backbone interact. energy: -0.000 local terms energy: -179.385628 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 428.690 (S_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: -349.550886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.550886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403175 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.253 local terms energy: -130.506470 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. 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: -299.405578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.860415 (E_RNA) where: Base-Base interactions energy: -180.379 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.328 local terms energy: -123.154259 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 4.455 (S_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: -308.133774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.133774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.990446 (E_RNA) where: Base-Base interactions energy: -194.816 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.224 local terms energy: -119.949880 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 6.857 (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: 2 Temperature: 1.050000 Total energy: -275.508539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.812891 (E_RNA) where: Base-Base interactions energy: -181.388 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.539 local terms energy: -98.885530 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -302.859134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165694 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.986 local terms energy: -117.719474 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 6.307 (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: 2 Temperature: 1.150000 Total energy: -341.577516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.577516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065851 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -117.749 Base-Backbone interact. energy: 5.650 local terms energy: -103.060003 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -276.967909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.626488 (E_RNA) where: Base-Base interactions energy: -193.012 where: short stacking energy: -71.510 Base-Backbone interact. energy: 8.159 local terms energy: -97.773818 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 5.659 (S_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: -217.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970693 (E_RNA) where: Base-Base interactions energy: -133.361 where: short stacking energy: -62.413 Base-Backbone interact. energy: -1.235 local terms energy: -107.374237 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 24.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -262.507091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.507091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.165096 (E_RNA) where: Base-Base interactions energy: -161.781 where: short stacking energy: -66.560 Base-Backbone interact. energy: 0.303 local terms energy: -103.687760 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. 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: -244.860662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.860662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.101391 (E_RNA) where: Base-Base interactions energy: -168.231 where: short stacking energy: -57.762 Base-Backbone interact. energy: -1.290 local terms energy: -77.579851 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 2.241 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -398.605402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.605402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.513089 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.227 local terms energy: -133.581430 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -321.363098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.363098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532902 (E_RNA) where: Base-Base interactions energy: -205.844 where: short stacking energy: -100.189 Base-Backbone interact. energy: -0.555 local terms energy: -121.133253 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 6.170 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -354.528011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.244294 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -115.740 Base-Backbone interact. energy: -1.041 local terms energy: -125.358248 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 3.716 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -350.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.233293 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -89.822 Base-Backbone interact. energy: -2.032 local terms energy: -122.657902 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 4.766 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -294.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.684353 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -79.441 Base-Backbone interact. energy: -1.182 local terms energy: -113.435246 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -350.893170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.893170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.378294 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.434 local terms energy: -125.132784 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -336.816607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.816607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317969 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.901 local terms energy: -111.767461 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -303.978453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.978453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.491827 (E_RNA) where: Base-Base interactions energy: -198.355 where: short stacking energy: -71.869 Base-Backbone interact. energy: -1.059 local terms energy: -109.078102 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. 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: -218.331423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208692 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -59.630 Base-Backbone interact. energy: 2.259 local terms energy: -102.690764 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 27.877 (S_DIST_RNA) chem. 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: -277.419523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.554692 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.777 local terms energy: -107.136644 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -412.304393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.304393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.817118 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -106.227 Base-Backbone interact. energy: -1.358 local terms energy: -142.096971 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -328.487341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152957 (E_RNA) where: Base-Base interactions energy: -222.154 where: short stacking energy: -98.581 Base-Backbone interact. energy: 0.641 local terms energy: -108.640157 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 1.666 (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: 4 Temperature: 1.000000 Total energy: -401.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.740632 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.338 local terms energy: -129.094366 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -338.090416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.300604 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.421 local terms energy: -116.877148 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -379.902030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.902030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.097174 (E_RNA) where: Base-Base interactions energy: -253.350 where: short stacking energy: -98.671 Base-Backbone interact. energy: 0.151 local terms energy: -128.898395 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -330.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.664737 (E_RNA) where: Base-Base interactions energy: -220.439 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.640 local terms energy: -113.585638 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 4.648 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -316.083379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.083379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.992251 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -80.027 Base-Backbone interact. energy: -1.358 local terms energy: -101.534835 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -330.213991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.199612 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.577 local terms energy: -114.760702 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. 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: -304.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.256497 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.955 local terms energy: -117.018111 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -208.891118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.875115 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -58.328 Base-Backbone interact. energy: -0.751 local terms energy: -83.564909 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -5.465 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -441.105648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.105648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.546988 (E_RNA) where: Base-Base interactions energy: -302.880 where: short stacking energy: -129.532 Base-Backbone interact. energy: 2.239 local terms energy: -151.905969 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -429.666927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.666927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051704 (E_RNA) where: Base-Base interactions energy: -282.526 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.782 local terms energy: -146.743587 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -305.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.353395 (E_RNA) where: Base-Base interactions energy: -191.616 where: short stacking energy: -80.040 Base-Backbone interact. energy: 1.767 local terms energy: -117.504462 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 1.788 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -396.230587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.551493 (E_RNA) where: Base-Base interactions energy: -273.421 where: short stacking energy: -95.774 Base-Backbone interact. energy: 0.530 local terms energy: -125.659851 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -351.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331462 (E_RNA) where: Base-Base interactions energy: -236.556 where: short stacking energy: -83.170 Base-Backbone interact. energy: 0.019 local terms energy: -118.794504 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -350.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047430 (E_RNA) where: Base-Base interactions energy: -226.657 where: short stacking energy: -94.341 Base-Backbone interact. energy: -1.709 local terms energy: -122.681478 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -335.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.611538 (E_RNA) where: Base-Base interactions energy: -238.628 where: short stacking energy: -104.697 Base-Backbone interact. energy: -3.510 local terms energy: -94.473670 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -321.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.273777 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.613 local terms energy: -126.637424 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -284.641613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.641613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343482 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.425 local terms energy: -89.218719 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 4.702 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -223.875833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.089628 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.831 local terms energy: -94.690559 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.363167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.363167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.109775 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -123.089 Base-Backbone interact. energy: 1.089 local terms energy: -145.595109 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -430.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930957 (E_RNA) where: Base-Base interactions energy: -291.579 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.872 local terms energy: -145.480086 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -402.360094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.360094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.200620 (E_RNA) where: Base-Base interactions energy: -276.770 where: short stacking energy: -92.881 Base-Backbone interact. energy: -2.531 local terms energy: -123.899082 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -291.182514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.468326 (E_RNA) where: Base-Base interactions energy: -192.855 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.983 local terms energy: -105.630071 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -5.684 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -372.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941610 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -97.892 Base-Backbone interact. energy: -3.370 local terms energy: -115.178083 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -318.923760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038037 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.442 local terms energy: -118.190891 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -343.101975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.101975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211815 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -95.494 Base-Backbone interact. energy: -1.855 local terms energy: -127.405662 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -331.837498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.710107 (E_RNA) where: Base-Base interactions energy: -226.901 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.972 local terms energy: -104.837105 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -268.895092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.915908 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -61.593 Base-Backbone interact. energy: -4.424 local terms energy: -95.921088 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -293.571170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.571170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596437 (E_RNA) where: Base-Base interactions energy: -188.709 where: short stacking energy: -72.049 Base-Backbone interact. energy: 0.149 local terms energy: -109.036859 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -464.870895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.870895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.261223 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.422 local terms energy: -147.765934 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -453.879704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.433334 (E_RNA) where: Base-Base interactions energy: -313.878 where: short stacking energy: -126.657 Base-Backbone interact. energy: 3.986 local terms energy: -148.541261 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 4.554 (S_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: 7 Temperature: 1.000000 Total energy: -394.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405767 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.669 local terms energy: -130.008007 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. 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: -393.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.486794 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -121.218 Base-Backbone interact. energy: -0.264 local terms energy: -141.918338 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -301.274128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764607 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -75.688 Base-Backbone interact. energy: -0.593 local terms energy: -100.989177 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 3.490 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -342.946338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.379613 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.816 local terms energy: -111.341183 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -21.866 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -330.930620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.930620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385205 (E_RNA) where: Base-Base interactions energy: -226.107 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.660 local terms energy: -112.617678 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -362.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.552311 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -102.731 Base-Backbone interact. energy: 0.686 local terms energy: -123.295093 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -261.096177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.096177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.123931 (E_RNA) where: Base-Base interactions energy: -169.081 where: short stacking energy: -67.471 Base-Backbone interact. energy: -1.442 local terms energy: -94.601229 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -247.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.983759 (E_RNA) where: Base-Base interactions energy: -154.520 where: short stacking energy: -53.384 Base-Backbone interact. energy: 0.155 local terms energy: -97.619049 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 4.604 (S_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: 8 Temperature: 0.900000 Total energy: -451.733246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.733246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.808108 (E_RNA) where: Base-Base interactions energy: -310.171 where: short stacking energy: -135.074 Base-Backbone interact. energy: -1.980 local terms energy: -144.657893 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -442.180783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.180783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.638360 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -128.597 Base-Backbone interact. energy: 2.325 local terms energy: -143.486942 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -407.834650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.834650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.621050 (E_RNA) where: Base-Base interactions energy: -273.675 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.951 local terms energy: -138.995149 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 5.786 (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: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -392.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.434581 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -95.177 Base-Backbone interact. energy: 1.750 local terms energy: -132.418135 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 1.636 (S_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: -351.564948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.608868 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -92.736 Base-Backbone interact. energy: -1.147 local terms energy: -110.060252 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 3.044 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -275.131225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.131225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.267091 (E_RNA) where: Base-Base interactions energy: -179.806 where: short stacking energy: -76.136 Base-Backbone interact. energy: 0.387 local terms energy: -98.848330 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -379.867031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.166558 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -113.600 Base-Backbone interact. energy: 2.445 local terms energy: -121.980892 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -318.625913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532500 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -98.091 Base-Backbone interact. energy: 0.376 local terms energy: -111.040090 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -319.082375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.082375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.498175 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -77.868 Base-Backbone interact. energy: 0.459 local terms energy: -110.061288 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 6.416 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -263.657067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.775480 (E_RNA) where: Base-Base interactions energy: -178.914 where: short stacking energy: -62.992 Base-Backbone interact. energy: 0.471 local terms energy: -87.333140 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 2.118 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -444.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.990078 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -115.932 Base-Backbone interact. energy: -1.658 local terms energy: -137.468219 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -415.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567951 (E_RNA) where: Base-Base interactions energy: -288.172 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.533 local terms energy: -137.862186 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -428.722914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.722914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.951635 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -123.803 Base-Backbone interact. energy: 3.419 local terms energy: -143.951025 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -382.601833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.601833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533173 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -110.975 Base-Backbone interact. energy: 2.086 local terms energy: -113.931063 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.931 (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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -372.223012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.022197 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.744 local terms energy: -120.988404 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -383.288082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.288082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.512898 (E_RNA) where: Base-Base interactions energy: -268.499 where: short stacking energy: -108.917 Base-Backbone interact. energy: -1.482 local terms energy: -113.531636 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -285.692082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.758035 (E_RNA) where: Base-Base interactions energy: -186.912 where: short stacking energy: -57.881 Base-Backbone interact. energy: 0.868 local terms energy: -105.713783 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -318.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.405763 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.577 local terms energy: -112.546221 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -295.745651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.779935 (E_RNA) where: Base-Base interactions energy: -180.276 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.327 local terms energy: -120.176393 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -264.821996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.821996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900953 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.453 local terms energy: -96.385311 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -452.456064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.876499 (E_RNA) where: Base-Base interactions energy: -310.816 where: short stacking energy: -133.893 Base-Backbone interact. energy: 1.013 local terms energy: -147.074140 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 4.420 (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: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -428.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.948392 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.140 local terms energy: -139.518751 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -420.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877551 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -132.933 Base-Backbone interact. energy: 0.005 local terms energy: -132.939652 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -380.614820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.614820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.067571 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -109.991 Base-Backbone interact. energy: 4.313 local terms energy: -137.702164 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -396.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.277779 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -106.200 Base-Backbone interact. energy: -1.483 local terms energy: -131.491539 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -364.275560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519248 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -88.528 Base-Backbone interact. energy: 2.627 local terms energy: -117.370955 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 4.244 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -354.916164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.916164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.164447 (E_RNA) where: Base-Base interactions energy: -224.398 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.655 local terms energy: -135.111757 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -274.343405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.343405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.569446 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.779 local terms energy: -103.365516 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -277.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.378919 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -70.823 Base-Backbone interact. energy: -0.828 local terms energy: -98.014625 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 3.194 (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: 10 Temperature: 1.350000 Total energy: -280.609764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.609764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.358434 (E_RNA) where: Base-Base interactions energy: -179.241 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.465 local terms energy: -104.652574 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 3.749 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -444.639355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.639355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.252519 (E_RNA) where: Base-Base interactions energy: -294.620 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.647 local terms energy: -153.985755 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -425.475825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.475825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605116 (E_RNA) where: Base-Base interactions energy: -296.341 where: short stacking energy: -124.215 Base-Backbone interact. energy: 3.397 local terms energy: -135.661164 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -432.860404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.860404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.996087 (E_RNA) where: Base-Base interactions energy: -294.161 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.178 local terms energy: -138.657053 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -406.894259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.894259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.014957 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.296 local terms energy: -127.838658 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -373.082532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.566463 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -114.984 Base-Backbone interact. energy: -1.059 local terms energy: -117.907895 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -356.907563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585545 (E_RNA) where: Base-Base interactions energy: -244.520 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.840 local terms energy: -115.225787 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -349.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.176403 (E_RNA) where: Base-Base interactions energy: -232.815 where: short stacking energy: -103.286 Base-Backbone interact. energy: 1.519 local terms energy: -122.879987 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -316.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.965097 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -81.228 Base-Backbone interact. energy: -1.033 local terms energy: -118.456117 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 2.137 (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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -260.290435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.290435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.380089 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -61.480 Base-Backbone interact. energy: -1.033 local terms energy: -95.080618 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 2.090 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -299.739527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.739527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.114433 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -74.007 Base-Backbone interact. energy: 0.021 local terms energy: -108.563920 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 2.375 (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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -438.730505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.730505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112523 (E_RNA) where: Base-Base interactions energy: -305.341 where: short stacking energy: -122.301 Base-Backbone interact. energy: -0.924 local terms energy: -136.846674 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 4.382 (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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -417.506881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.506881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.436397 (E_RNA) where: Base-Base interactions energy: -279.372 where: short stacking energy: -119.170 Base-Backbone interact. energy: 3.745 local terms energy: -144.810178 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 2.930 (S_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: 12 Temperature: 1.000000 Total energy: -438.769322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.769322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.189436 (E_RNA) where: Base-Base interactions energy: -296.957 where: short stacking energy: -122.878 Base-Backbone interact. energy: -0.350 local terms energy: -141.882735 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -404.045129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.045129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.380286 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.701 local terms energy: -138.222789 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -372.210755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.210755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.057542 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.202 local terms energy: -134.971043 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -368.906880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.906880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352779 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -105.585 Base-Backbone interact. energy: 2.872 local terms energy: -123.576397 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -369.148583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.148583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.312627 (E_RNA) where: Base-Base interactions energy: -238.442 where: short stacking energy: -115.277 Base-Backbone interact. energy: 0.268 local terms energy: -131.138768 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -305.939031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.939031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.538073 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -95.431 Base-Backbone interact. energy: 2.705 local terms energy: -99.518095 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -285.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.322965 (E_RNA) where: Base-Base interactions energy: -181.195 where: short stacking energy: -77.973 Base-Backbone interact. energy: 0.736 local terms energy: -107.864172 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -281.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310854 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -72.001 Base-Backbone interact. energy: 1.048 local terms energy: -102.019645 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -444.903109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.903109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862120 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.363 local terms energy: -158.897063 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -445.516197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.516197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868578 (E_RNA) where: Base-Base interactions energy: -292.038 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.296 local terms energy: -154.535124 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -397.958306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.090250 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -121.730 Base-Backbone interact. energy: -1.026 local terms energy: -131.925453 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 4.132 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -387.513725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.895777 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.141 local terms energy: -143.626106 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -392.396764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.320344 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -113.800 Base-Backbone interact. energy: -1.441 local terms energy: -144.160960 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -360.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.276293 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -97.205 Base-Backbone interact. energy: -1.904 local terms energy: -135.217775 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 5.806 (S_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: 13 Temperature: 1.200000 Total energy: -304.185514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.452554 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -88.953 Base-Backbone interact. energy: 2.571 local terms energy: -108.591247 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 3.267 (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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -310.504461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.866654 (E_RNA) where: Base-Base interactions energy: -204.627 where: short stacking energy: -91.782 Base-Backbone interact. energy: 1.660 local terms energy: -112.899813 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -310.701121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.701121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.729946 (E_RNA) where: Base-Base interactions energy: -212.327 where: short stacking energy: -71.210 Base-Backbone interact. energy: 0.400 local terms energy: -100.803007 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 2.029 (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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -295.566310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.566310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.249456 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.560 local terms energy: -99.851796 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 2.683 (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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -454.750342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.750342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.038461 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -137.254 Base-Backbone interact. energy: 1.092 local terms energy: -154.277316 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -423.381665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.381665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877283 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -123.755 Base-Backbone interact. energy: 3.748 local terms energy: -140.757014 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 4.496 (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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -404.329974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.669687 (E_RNA) where: Base-Base interactions energy: -272.163 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.718 local terms energy: -137.788967 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -371.153479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638911 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -114.290 Base-Backbone interact. energy: -0.242 local terms energy: -135.692127 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -399.974920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.974920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998274 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -114.499 Base-Backbone interact. energy: 1.963 local terms energy: -130.056365 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -355.309468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.309468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382437 (E_RNA) where: Base-Base interactions energy: -243.084 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.592 local terms energy: -112.707192 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -338.920261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.920261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.863405 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -91.130 Base-Backbone interact. energy: -1.276 local terms energy: -123.184619 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 6.943 (S_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: 14 Temperature: 1.250000 Total energy: -304.102475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.102475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.685672 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.626 local terms energy: -113.985108 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 3.583 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -324.544358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.544358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251794 (E_RNA) where: Base-Base interactions energy: -212.967 where: short stacking energy: -91.849 Base-Backbone interact. energy: 0.411 local terms energy: -115.695355 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -302.384182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988566 (E_RNA) where: Base-Base interactions energy: -200.722 where: short stacking energy: -81.776 Base-Backbone interact. energy: 0.077 local terms energy: -107.343206 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -451.793584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433765 (E_RNA) where: Base-Base interactions energy: -306.588 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.851 local terms energy: -144.994418 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -421.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.283745 (E_RNA) where: Base-Base interactions energy: -277.742 where: short stacking energy: -124.428 Base-Backbone interact. energy: -1.137 local terms energy: -148.404150 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 5.551 (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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -414.535670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.166514 (E_RNA) where: Base-Base interactions energy: -281.584 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.408 local terms energy: -137.174045 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -423.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.479973 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.139 local terms energy: -124.969988 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -379.549865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.549865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.134965 (E_RNA) where: Base-Base interactions energy: -242.815 where: short stacking energy: -109.226 Base-Backbone interact. energy: 0.219 local terms energy: -137.539058 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -376.868442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.868442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981583 (E_RNA) where: Base-Base interactions energy: -258.152 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.851 local terms energy: -117.979316 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -335.423665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.423665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.886826 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -87.400 Base-Backbone interact. energy: 1.233 local terms energy: -129.669394 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -337.807006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.807006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112669 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -89.850 Base-Backbone interact. energy: -1.314 local terms energy: -110.711650 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -316.910802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.910802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.732274 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -88.326 Base-Backbone interact. energy: 0.151 local terms energy: -120.638674 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 7.821 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -299.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.873900 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.314 local terms energy: -110.415912 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -461.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.842224 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.549 local terms energy: -145.991945 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -414.544166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.545276 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -118.223 Base-Backbone interact. energy: -1.331 local terms energy: -126.114991 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -435.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.121093 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -123.091 Base-Backbone interact. energy: 1.206 local terms energy: -130.115441 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -440.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.533064 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.868 local terms energy: -139.968165 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 6.774 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -392.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057092 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.879 local terms energy: -132.733143 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 3.714 (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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -368.309254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.309254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745075 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.648 local terms energy: -117.769840 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -333.500890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.500890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228474 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.109 local terms energy: -120.058012 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 2.728 (S_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: -325.303419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.303419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.435001 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -88.455 Base-Backbone interact. energy: -1.283 local terms energy: -125.891707 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -326.106108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.687123 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -97.074 Base-Backbone interact. energy: -1.222 local terms energy: -114.758430 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -302.184075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.184075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378790 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -73.739 Base-Backbone interact. energy: -2.249 local terms energy: -102.354927 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -12.368 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -451.283046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.283046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436356 (E_RNA) where: Base-Base interactions energy: -292.917 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.881 local terms energy: -157.639197 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -454.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.478422 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.046 local terms energy: -151.392620 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.953 (S_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: 17 Temperature: 1.000000 Total energy: -405.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.756708 (E_RNA) where: Base-Base interactions energy: -279.143 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.539 local terms energy: -128.074848 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -434.933605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.933605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122293 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -132.559 Base-Backbone interact. energy: -3.159 local terms energy: -115.351322 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -379.969924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.936559 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -114.942 Base-Backbone interact. energy: -1.633 local terms energy: -140.710919 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 6.967 (S_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: 17 Temperature: 1.150000 Total energy: -366.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139968 (E_RNA) where: Base-Base interactions energy: -263.755 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.373 local terms energy: -107.011866 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 4.754 (S_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: 17 Temperature: 1.200000 Total energy: -330.677174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.677174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123771 (E_RNA) where: Base-Base interactions energy: -206.499 where: short stacking energy: -89.493 Base-Backbone interact. energy: 1.415 local terms energy: -126.039461 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -328.857461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.677220 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.048 local terms energy: -112.207199 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -307.005224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991329 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -74.544 Base-Backbone interact. energy: -1.568 local terms energy: -113.892760 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 2.986 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -311.730714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347916 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.517 local terms energy: -99.463969 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 1.617 (S_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: -464.379427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.379427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500060 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -134.879 Base-Backbone interact. energy: 1.036 local terms energy: -155.280563 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -441.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.316350 (E_RNA) where: Base-Base interactions energy: -307.642 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.210 local terms energy: -134.464202 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -436.207985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.207985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.811225 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -121.229 Base-Backbone interact. energy: 3.136 local terms energy: -130.861328 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 3.603 (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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -385.792491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.307588 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -112.723 Base-Backbone interact. energy: 0.502 local terms energy: -138.508164 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 5.515 (S_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: 18 Temperature: 1.100000 Total energy: -369.129495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439349 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -112.671 Base-Backbone interact. energy: -1.074 local terms energy: -120.831503 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -340.171475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.906170 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -97.387 Base-Backbone interact. energy: -1.639 local terms energy: -124.997075 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -353.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529126 (E_RNA) where: Base-Base interactions energy: -223.768 where: short stacking energy: -111.179 Base-Backbone interact. energy: 8.789 local terms energy: -139.550058 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -323.530609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.530609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.115751 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.677 local terms energy: -114.340109 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -299.626954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.626954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.791217 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.602 local terms energy: -98.022695 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 2.164 (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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -302.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879099 (E_RNA) where: Base-Base interactions energy: -187.938 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.413 local terms energy: -118.527883 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -450.580969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697616 (E_RNA) where: Base-Base interactions energy: -294.906 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.400 local terms energy: -155.391548 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -464.453456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.453456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679490 (E_RNA) where: Base-Base interactions energy: -311.336 where: short stacking energy: -143.495 Base-Backbone interact. energy: 0.580 local terms energy: -153.923694 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -435.399923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.399923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985459 (E_RNA) where: Base-Base interactions energy: -308.594 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.859 local terms energy: -131.531876 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 5.586 (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: 19 Temperature: 1.050000 Total energy: -392.264120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.264120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.214430 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -127.772 Base-Backbone interact. energy: -3.056 local terms energy: -120.186823 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -368.764059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791197 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.541 local terms energy: -119.738350 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -355.705907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774135 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -94.061 Base-Backbone interact. energy: -0.442 local terms energy: -128.975712 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -328.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.743077 (E_RNA) where: Base-Base interactions energy: -228.093 where: short stacking energy: -87.474 Base-Backbone interact. energy: -1.293 local terms energy: -104.357377 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 5.478 (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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -314.657240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.657240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.358095 (E_RNA) where: Base-Base interactions energy: -196.427 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.565 local terms energy: -122.365497 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -302.867299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.867299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.331046 (E_RNA) where: Base-Base interactions energy: -190.735 where: short stacking energy: -81.603 Base-Backbone interact. energy: -2.444 local terms energy: -111.151587 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 1.464 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -311.078262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755604 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -95.123 Base-Backbone interact. energy: -2.911 local terms energy: -113.047274 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 10.677 (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: 20 Temperature: 0.900000 Total energy: -455.935806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.935806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374546 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -136.765 Base-Backbone interact. energy: -1.089 local terms energy: -136.658923 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -446.288326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.288326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.558395 (E_RNA) where: Base-Base interactions energy: -304.813 where: short stacking energy: -129.997 Base-Backbone interact. energy: 1.076 local terms energy: -142.820658 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -445.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.342768 (E_RNA) where: Base-Base interactions energy: -313.807 where: short stacking energy: -131.613 Base-Backbone interact. energy: 0.938 local terms energy: -136.474046 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -410.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.693237 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.774 local terms energy: -137.531360 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 1.136 (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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -379.423130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.423130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211354 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -104.758 Base-Backbone interact. energy: -1.497 local terms energy: -135.354280 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -351.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.988156 (E_RNA) where: Base-Base interactions energy: -226.216 where: short stacking energy: -89.751 Base-Backbone interact. energy: -1.343 local terms energy: -124.428917 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -367.262296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.262296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248590 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -104.663 Base-Backbone interact. energy: -1.260 local terms energy: -118.727248 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -319.228807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.228807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.782762 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -101.226 Base-Backbone interact. energy: -1.610 local terms energy: -111.060639 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -16.900 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -318.405716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.405716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.133541 (E_RNA) where: Base-Base interactions energy: -206.161 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.451 local terms energy: -119.521613 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -298.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712593 (E_RNA) where: Base-Base interactions energy: -187.549 where: short stacking energy: -82.044 Base-Backbone interact. energy: 0.230 local terms energy: -111.392775 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -464.590192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922810 (E_RNA) where: Base-Base interactions energy: -316.515 where: short stacking energy: -149.079 Base-Backbone interact. energy: 0.199 local terms energy: -148.606983 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -435.371983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.371983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.535264 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -119.168 Base-Backbone interact. energy: 1.082 local terms energy: -138.123152 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -424.948235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728019 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -116.967 Base-Backbone interact. energy: 1.359 local terms energy: -130.000814 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.066 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -426.554109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.554109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.549262 (E_RNA) where: Base-Base interactions energy: -286.565 where: short stacking energy: -127.434 Base-Backbone interact. energy: -1.371 local terms energy: -147.613053 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.390 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -377.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.337535 (E_RNA) where: Base-Base interactions energy: -257.768 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.791 local terms energy: -120.778770 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -354.402190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.000451 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -112.138 Base-Backbone interact. energy: 0.978 local terms energy: -126.628740 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 5.598 (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: 21 Temperature: 1.200000 Total energy: -338.864763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.864763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.990092 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -86.465 Base-Backbone interact. energy: -1.976 local terms energy: -107.171941 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -344.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.683119 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -108.237 Base-Backbone interact. energy: -1.775 local terms energy: -119.513210 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 10.549 (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: 21 Temperature: 1.300000 Total energy: -304.637517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.637517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.937617 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -84.803 Base-Backbone interact. energy: 0.453 local terms energy: -111.706781 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -316.654555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.654555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732090 (E_RNA) where: Base-Base interactions energy: -208.534 where: short stacking energy: -79.261 Base-Backbone interact. energy: 1.711 local terms energy: -110.908842 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -446.243281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.243281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.543175 (E_RNA) where: Base-Base interactions energy: -306.997 where: short stacking energy: -125.280 Base-Backbone interact. energy: 2.242 local terms energy: -141.788294 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -441.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597353 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.950 local terms energy: -143.681646 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -422.351403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.351403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071389 (E_RNA) where: Base-Base interactions energy: -290.890 where: short stacking energy: -120.887 Base-Backbone interact. energy: -1.116 local terms energy: -139.065643 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -26.759 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: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -416.144894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.144894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.468043 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -120.231 Base-Backbone interact. energy: -1.855 local terms energy: -123.449494 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -409.164980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.164980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.789763 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -133.355 Base-Backbone interact. energy: -1.145 local terms energy: -135.368365 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.299 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -326.413011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.413011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306404 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -90.452 Base-Backbone interact. energy: 1.324 local terms energy: -122.520171 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 4.893 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -328.278633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.278633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913985 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.485 local terms energy: -111.230966 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -323.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.540454 (E_RNA) where: Base-Base interactions energy: -209.378 where: short stacking energy: -101.835 Base-Backbone interact. energy: 4.138 local terms energy: -119.300829 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -323.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.774801 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.297 local terms energy: -103.503312 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -295.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.117047 (E_RNA) where: Base-Base interactions energy: -194.114 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.055 local terms energy: -101.947993 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -453.921295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999385 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -138.680 Base-Backbone interact. energy: 0.660 local terms energy: -147.311462 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -477.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.716777 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.821 local terms energy: -144.856834 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 2.797 (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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -423.901436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.901436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334414 (E_RNA) where: Base-Base interactions energy: -280.738 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.358 local terms energy: -143.238287 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -432.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.591709 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.492 local terms energy: -135.289341 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 5.248 (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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -409.503093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.503093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.776278 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -121.882 Base-Backbone interact. energy: -1.000 local terms energy: -135.195154 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -326.542153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.542153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083104 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -114.389 Base-Backbone interact. energy: -1.395 local terms energy: -114.174063 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -331.380137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.380137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058809 (E_RNA) where: Base-Base interactions energy: -228.121 where: short stacking energy: -93.811 Base-Backbone interact. energy: 4.757 local terms energy: -111.694900 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 3.679 (S_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: 23 Temperature: 1.250000 Total energy: -344.105888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.105888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.440611 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -88.475 Base-Backbone interact. energy: 0.032 local terms energy: -108.194370 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -334.540113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.540113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043404 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -90.232 Base-Backbone interact. energy: 0.739 local terms energy: -106.822955 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -315.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149713 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -82.245 Base-Backbone interact. energy: 2.983 local terms energy: -106.988304 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 2.848 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -473.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085643 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -128.139 Base-Backbone interact. energy: 1.055 local terms energy: -141.826610 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -436.260008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568623 (E_RNA) where: Base-Base interactions energy: -287.949 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.345 local terms energy: -148.275205 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -427.710674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.710674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.019408 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -134.879 Base-Backbone interact. energy: 0.833 local terms energy: -147.676767 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 7.309 (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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -420.040003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.040003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.986280 (E_RNA) where: Base-Base interactions energy: -278.334 where: short stacking energy: -117.005 Base-Backbone interact. energy: -1.089 local terms energy: -141.562880 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -389.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.541455 (E_RNA) where: Base-Base interactions energy: -261.926 where: short stacking energy: -103.793 Base-Backbone interact. energy: -1.205 local terms energy: -137.410249 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -23.265 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -360.316490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053148 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.542 local terms energy: -120.224172 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -352.349461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.349461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097936 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -97.776 Base-Backbone interact. energy: 1.049 local terms energy: -117.706473 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -322.675097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.896585 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -86.978 Base-Backbone interact. energy: -1.354 local terms energy: -116.747464 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 1.221 (S_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: 24 Temperature: 1.300000 Total energy: -320.019592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631647 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.994 local terms energy: -116.323937 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -313.052493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.052493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781755 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -80.892 Base-Backbone interact. energy: -1.160 local terms energy: -94.296065 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -478.933388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.933388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.817454 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -115.586 Base-Backbone interact. energy: -1.199 local terms energy: -137.592081 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 1.884 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -428.965993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.965993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382756 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.946 local terms energy: -149.299063 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 6.417 (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: 25 Temperature: 1.000000 Total energy: -435.910222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.096832 (E_RNA) where: Base-Base interactions energy: -301.487 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.572 local terms energy: -134.037089 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -421.413406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.182245 (E_RNA) where: Base-Base interactions energy: -285.173 where: short stacking energy: -116.166 Base-Backbone interact. energy: 0.758 local terms energy: -137.767017 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -390.836268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.836268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.128766 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -113.283 Base-Backbone interact. energy: 2.367 local terms energy: -146.405681 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -355.098031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.098031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539075 (E_RNA) where: Base-Base interactions energy: -226.375 where: short stacking energy: -83.571 Base-Backbone interact. energy: -1.152 local terms energy: -128.012896 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -332.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942692 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -76.187 Base-Backbone interact. energy: 0.522 local terms energy: -125.475854 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 1.609 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -327.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642788 (E_RNA) where: Base-Base interactions energy: -219.368 where: short stacking energy: -91.254 Base-Backbone interact. energy: 0.223 local terms energy: -108.498003 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -300.998124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.163273 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -78.120 Base-Backbone interact. energy: 2.405 local terms energy: -97.056302 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -319.932159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.932159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.599084 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.966 local terms energy: -118.914514 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -477.639599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.639599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574233 (E_RNA) where: Base-Base interactions energy: -326.560 where: short stacking energy: -124.846 Base-Backbone interact. energy: -2.437 local terms energy: -152.576817 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 3.935 (S_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: 26 Temperature: 0.950000 Total energy: -414.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.976974 (E_RNA) where: Base-Base interactions energy: -284.832 where: short stacking energy: -124.464 Base-Backbone interact. energy: 0.226 local terms energy: -135.370732 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -438.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.080346 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.659 local terms energy: -142.227617 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -435.937782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395353 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -116.945 Base-Backbone interact. energy: -1.369 local terms energy: -132.019891 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -363.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.193337 (E_RNA) where: Base-Base interactions energy: -243.582 where: short stacking energy: -103.399 Base-Backbone interact. energy: -2.030 local terms energy: -122.581770 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -358.587899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.746551 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -91.281 Base-Backbone interact. energy: 0.655 local terms energy: -131.304420 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 3.159 (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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -349.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.525232 (E_RNA) where: Base-Base interactions energy: -220.758 where: short stacking energy: -90.684 Base-Backbone interact. energy: 0.205 local terms energy: -129.971883 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 1.352 (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: 26 Temperature: 1.250000 Total energy: -321.525819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.525819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.596787 (E_RNA) where: Base-Base interactions energy: -221.584 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.793 local terms energy: -101.220049 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -321.829928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.850611 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.943 local terms energy: -107.228099 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -308.943331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.270932 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -87.935 Base-Backbone interact. energy: 2.338 local terms energy: -105.544994 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -478.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.102810 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -129.841 Base-Backbone interact. energy: 0.482 local terms energy: -157.346142 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -455.107419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.107419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.382615 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -127.704 Base-Backbone interact. energy: -1.097 local terms energy: -151.956146 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -400.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.336167 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.295 local terms energy: -143.934375 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 4.533 (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: 27 Temperature: 1.050000 Total energy: -438.215713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.215713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741325 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.958 local terms energy: -148.067302 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -368.554459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.244948 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -109.705 Base-Backbone interact. energy: -1.506 local terms energy: -131.123646 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 7.690 (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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -352.466255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.466255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005272 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -110.720 Base-Backbone interact. energy: 1.186 local terms energy: -123.269988 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -351.357316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.357316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.083119 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -85.239 Base-Backbone interact. energy: -0.053 local terms energy: -132.789780 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 2.726 (S_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: 27 Temperature: 1.250000 Total energy: -335.469238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.469238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.715552 (E_RNA) where: Base-Base interactions energy: -210.867 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.388 local terms energy: -130.460404 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 6.246 (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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -300.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993163 (E_RNA) where: Base-Base interactions energy: -196.223 where: short stacking energy: -87.201 Base-Backbone interact. energy: 0.726 local terms energy: -109.495789 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -304.672647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213164 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.517 local terms energy: -117.034586 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -462.502900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.502900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.884692 (E_RNA) where: Base-Base interactions energy: -328.688 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.939 local terms energy: -135.257729 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -449.884971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.884971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358307 (E_RNA) where: Base-Base interactions energy: -298.153 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.302 local terms energy: -151.903624 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -419.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.425806 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.601 local terms energy: -142.655081 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -417.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.088508 (E_RNA) where: Base-Base interactions energy: -286.608 where: short stacking energy: -126.551 Base-Backbone interact. energy: 1.793 local terms energy: -133.273614 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -367.198616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580729 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.673 local terms energy: -121.926570 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -347.980121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.980121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.157331 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -94.555 Base-Backbone interact. energy: 0.017 local terms energy: -122.102263 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -376.357438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.357438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.350681 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -107.568 Base-Backbone interact. energy: -1.824 local terms energy: -126.261781 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.993 (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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -339.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.035280 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.071 local terms energy: -126.204342 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -322.748589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.215964 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.006 local terms energy: -114.389167 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -275.312305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.312305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.826134 (E_RNA) where: Base-Base interactions energy: -181.530 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.884 local terms energy: -94.411680 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -469.171861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475862 (E_RNA) where: Base-Base interactions energy: -326.708 where: short stacking energy: -131.078 Base-Backbone interact. energy: 0.036 local terms energy: -146.803337 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 4.304 (S_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: -439.435579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.013969 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.356 local terms energy: -141.784989 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -404.120361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.120361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.426574 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -122.435 Base-Backbone interact. energy: 0.049 local terms energy: -149.311597 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -428.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.850760 (E_RNA) where: Base-Base interactions energy: -284.321 where: short stacking energy: -124.330 Base-Backbone interact. energy: 1.508 local terms energy: -146.038116 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -381.086088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.086088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.326474 (E_RNA) where: Base-Base interactions energy: -257.796 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.823 local terms energy: -125.706775 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -351.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170094 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -91.438 Base-Backbone interact. energy: -1.572 local terms energy: -128.216587 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -367.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.349059 (E_RNA) where: Base-Base interactions energy: -257.088 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.576 local terms energy: -113.685437 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -343.353605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974728 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.811 local terms energy: -119.168840 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -317.093922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.093922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.364817 (E_RNA) where: Base-Base interactions energy: -205.982 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.520 local terms energy: -117.862589 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -296.047860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.047860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529045 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -83.838 Base-Backbone interact. energy: 6.593 local terms energy: -95.622130 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -469.321026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.321026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369904 (E_RNA) where: Base-Base interactions energy: -326.985 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.811 local terms energy: -150.574738 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -31.744 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -459.321296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.464236 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.453 local terms energy: -156.055487 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -412.739498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.739498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.318963 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.232 local terms energy: -134.408154 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -421.352881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.352881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.537073 (E_RNA) where: Base-Base interactions energy: -286.425 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.127 local terms energy: -134.984909 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -387.390058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358702 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -105.924 Base-Backbone interact. energy: -1.865 local terms energy: -126.777143 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -342.380609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.766177 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -93.729 Base-Backbone interact. energy: 3.618 local terms energy: -125.289196 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -343.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.466981 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -101.968 Base-Backbone interact. energy: -2.379 local terms energy: -106.260771 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -327.348533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.348533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.968719 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -85.934 Base-Backbone interact. energy: 4.029 local terms energy: -106.783023 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -302.586901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.586901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.654527 (E_RNA) where: Base-Base interactions energy: -198.113 where: short stacking energy: -98.133 Base-Backbone interact. energy: 5.067 local terms energy: -113.608423 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -304.259600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.259600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.085546 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -88.233 Base-Backbone interact. energy: 2.014 local terms energy: -104.248632 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -471.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062164 (E_RNA) where: Base-Base interactions energy: -338.524 where: short stacking energy: -125.607 Base-Backbone interact. energy: -1.533 local terms energy: -136.005469 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 4.870 (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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -431.277996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725350 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.571 local terms energy: -144.170973 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -431.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.988019 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -124.823 Base-Backbone interact. energy: -1.006 local terms energy: -145.960619 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -392.796421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.796421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.648951 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.852 local terms energy: -136.240341 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 7.853 (S_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: 31 Temperature: 1.100000 Total energy: -377.486560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.486560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810732 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.044 local terms energy: -125.210078 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -368.102936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.830331 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.125 local terms energy: -123.266724 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -15.839 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -321.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263103 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.286 local terms energy: -111.817896 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -348.601123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.601123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331930 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -93.254 Base-Backbone interact. energy: -1.294 local terms energy: -113.306038 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 1.731 (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: 31 Temperature: 1.300000 Total energy: -319.516413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.516413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379013 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.974 local terms energy: -113.015436 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 11.863 (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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -295.673481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.673481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197670 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.533 local terms energy: -100.867978 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -481.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109694 (E_RNA) where: Base-Base interactions energy: -336.760 where: short stacking energy: -142.830 Base-Backbone interact. energy: -1.884 local terms energy: -149.465702 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -420.204930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.204930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.045329 (E_RNA) where: Base-Base interactions energy: -284.767 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.365 local terms energy: -141.913860 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. 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: -400.477439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.477439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138856 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.042 local terms energy: -129.373702 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -407.139910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.139910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.393907 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.467 local terms energy: -133.302326 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 4.254 (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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -368.679727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.679727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807183 (E_RNA) where: Base-Base interactions energy: -239.981 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.815 local terms energy: -130.010797 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -351.436565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.436565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708284 (E_RNA) where: Base-Base interactions energy: -235.487 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.667 local terms energy: -115.554429 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -358.532156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885197 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -93.547 Base-Backbone interact. energy: 0.955 local terms energy: -114.851697 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -321.789038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.865058 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -93.378 Base-Backbone interact. energy: -1.545 local terms energy: -111.240334 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 4.076 (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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -308.958556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.119446 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.630 local terms energy: -116.061611 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 1.161 (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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -315.977649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.710421 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.429 local terms energy: -113.847890 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 7.733 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -468.483712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298398 (E_RNA) where: Base-Base interactions energy: -332.069 where: short stacking energy: -134.300 Base-Backbone interact. energy: -1.499 local terms energy: -141.730255 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 6.815 (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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -423.817758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002315 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.236 local terms energy: -141.377371 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -386.943944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.943944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.049952 (E_RNA) where: Base-Base interactions energy: -254.714 where: short stacking energy: -123.568 Base-Backbone interact. energy: -1.153 local terms energy: -137.182998 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 6.106 (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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -368.497701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408380 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -101.750 Base-Backbone interact. energy: 5.280 local terms energy: -131.684294 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -391.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.983021 (E_RNA) where: Base-Base interactions energy: -262.011 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.515 local terms energy: -133.456757 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -361.125315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313165 (E_RNA) where: Base-Base interactions energy: -247.145 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.415 local terms energy: -113.753218 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -334.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217397 (E_RNA) where: Base-Base interactions energy: -222.265 where: short stacking energy: -99.413 Base-Backbone interact. energy: 2.162 local terms energy: -115.113589 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -300.517750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.517750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.896299 (E_RNA) where: Base-Base interactions energy: -199.098 where: short stacking energy: -79.607 Base-Backbone interact. energy: -1.127 local terms energy: -103.671593 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -314.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.178831 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -85.314 Base-Backbone interact. energy: -1.663 local terms energy: -111.949127 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -309.396819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.396819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.248554 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -76.132 Base-Backbone interact. energy: 0.879 local terms energy: -102.166433 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -469.480847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.981719 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -138.056 Base-Backbone interact. energy: -1.711 local terms energy: -147.812742 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 5.501 (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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -451.020369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.020369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.406689 (E_RNA) where: Base-Base interactions energy: -304.825 where: short stacking energy: -130.308 Base-Backbone interact. energy: -0.555 local terms energy: -146.026884 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -390.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083431 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.353 local terms energy: -138.714163 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 6.980 (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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -372.118835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.118835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.638726 (E_RNA) where: Base-Base interactions energy: -246.801 where: short stacking energy: -116.299 Base-Backbone interact. energy: -1.969 local terms energy: -128.869484 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -374.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.849808 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -115.725 Base-Backbone interact. energy: -1.228 local terms energy: -130.306063 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -361.847782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.847782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.641399 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -111.636 Base-Backbone interact. energy: -0.798 local terms energy: -130.949808 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -329.113719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.113719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.212740 (E_RNA) where: Base-Base interactions energy: -210.147 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.245 local terms energy: -120.821070 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -318.867777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.867777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466340 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -84.043 Base-Backbone interact. energy: 0.637 local terms energy: -125.538528 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -303.467997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.906163 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.483 local terms energy: -98.732810 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -290.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.005409 (E_RNA) where: Base-Base interactions energy: -179.558 where: short stacking energy: -68.726 Base-Backbone interact. energy: -1.368 local terms energy: -111.079395 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -468.128040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039780 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -139.780 Base-Backbone interact. energy: -1.242 local terms energy: -145.201265 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -444.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.180070 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.606 local terms energy: -132.272088 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 5.241 (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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -440.242933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.242933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724732 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.280 local terms energy: -128.054188 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -391.172692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.706641 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.491 local terms energy: -136.159116 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -361.472366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.472366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947686 (E_RNA) where: Base-Base interactions energy: -246.063 where: short stacking energy: -112.379 Base-Backbone interact. energy: -1.532 local terms energy: -117.353116 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 3.475 (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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -387.524645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028692 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.136 local terms energy: -121.460605 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 1.504 (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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -322.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.817850 (E_RNA) where: Base-Base interactions energy: -213.195 where: short stacking energy: -95.835 Base-Backbone interact. energy: -1.294 local terms energy: -121.329218 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -317.624312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.624312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440455 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.426 local terms energy: -112.083139 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 6.816 (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: 35 Temperature: 1.300000 Total energy: -319.818611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.818611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.861728 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.483 local terms energy: -113.718489 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -299.054036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.054036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532131 (E_RNA) where: Base-Base interactions energy: -207.243 where: short stacking energy: -77.269 Base-Backbone interact. energy: 6.372 local terms energy: -98.661954 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -463.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.067224 (E_RNA) where: Base-Base interactions energy: -318.168 where: short stacking energy: -127.267 Base-Backbone interact. energy: -1.472 local terms energy: -150.427797 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -447.859945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.859945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132458 (E_RNA) where: Base-Base interactions energy: -312.779 where: short stacking energy: -116.815 Base-Backbone interact. energy: -1.419 local terms energy: -138.935183 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 5.273 (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: 36 Temperature: 1.000000 Total energy: -436.686047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.686047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.077280 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -132.828 Base-Backbone interact. energy: 7.074 local terms energy: -134.812281 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -370.986801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.986801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.389747 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -118.172 Base-Backbone interact. energy: 5.634 local terms energy: -124.506305 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 5.403 (S_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: 36 Temperature: 1.100000 Total energy: -390.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.242423 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -113.453 Base-Backbone interact. energy: -1.921 local terms energy: -127.180758 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -340.872939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.361707 (E_RNA) where: Base-Base interactions energy: -245.172 where: short stacking energy: -104.679 Base-Backbone interact. energy: 1.003 local terms energy: -102.192021 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 5.489 (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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -341.390376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.390376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331466 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.020 local terms energy: -119.244583 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 2.941 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -336.111336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.772716 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -97.209 Base-Backbone interact. energy: -1.779 local terms energy: -103.369608 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -314.916906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.933992 (E_RNA) where: Base-Base interactions energy: -211.497 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.801 local terms energy: -106.635650 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -303.266208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.266208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.752513 (E_RNA) where: Base-Base interactions energy: -189.222 where: short stacking energy: -78.060 Base-Backbone interact. energy: -1.023 local terms energy: -117.507085 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -484.215145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.215145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012668 (E_RNA) where: Base-Base interactions energy: -343.856 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.943 local terms energy: -145.213421 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 5.798 (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: 37 Temperature: 0.950000 Total energy: -445.451380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.451380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.227103 (E_RNA) where: Base-Base interactions energy: -320.475 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.446 local terms energy: -129.305388 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 4.776 (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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -425.899245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.899245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.458892 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -123.051 Base-Backbone interact. energy: 0.007 local terms energy: -129.342489 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -389.501814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.501814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429987 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.991 local terms energy: -122.330940 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.928 (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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -369.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.088002 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -102.431 Base-Backbone interact. energy: -1.024 local terms energy: -136.908762 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -25.904 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -358.768879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.768879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.816137 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.242 local terms energy: -133.357995 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -27.718 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -332.869837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.601746 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -89.960 Base-Backbone interact. energy: 1.808 local terms energy: -111.544590 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -17.986 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -344.456728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.456728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954198 (E_RNA) where: Base-Base interactions energy: -252.421 where: short stacking energy: -91.687 Base-Backbone interact. energy: 1.296 local terms energy: -97.828620 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 4.497 (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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -322.602999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.602999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120171 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.272 local terms energy: -110.761966 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 2.517 (S_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: 37 Temperature: 1.350000 Total energy: -297.586870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304262 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -86.421 Base-Backbone interact. energy: 0.714 local terms energy: -108.926610 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -477.467531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.467531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134201 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -129.502 Base-Backbone interact. energy: -1.449 local terms energy: -147.374705 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -460.297624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.297624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795912 (E_RNA) where: Base-Base interactions energy: -326.367 where: short stacking energy: -140.663 Base-Backbone interact. energy: -1.014 local terms energy: -139.415197 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -431.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.200523 (E_RNA) where: Base-Base interactions energy: -299.291 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.442 local terms energy: -132.468298 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -446.901794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.901794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.516042 (E_RNA) where: Base-Base interactions energy: -301.369 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.407 local terms energy: -146.554898 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -367.671525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.671525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468699 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -105.954 Base-Backbone interact. energy: -1.321 local terms energy: -131.000310 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -354.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.439013 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -111.230 Base-Backbone interact. energy: -0.866 local terms energy: -126.878428 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 6.602 (S_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: -341.061685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.061685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.234875 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -94.178 Base-Backbone interact. energy: -1.156 local terms energy: -111.998737 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -329.313388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.313388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992943 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -96.202 Base-Backbone interact. energy: 2.624 local terms energy: -124.908276 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 13.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -324.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.300106 (E_RNA) where: Base-Base interactions energy: -215.050 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.666 local terms energy: -109.583676 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -291.223263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.057257 (E_RNA) where: Base-Base interactions energy: -184.533 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.356 local terms energy: -111.168770 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 4.834 (S_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: 39 Temperature: 0.900000 Total energy: -462.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.054277 (E_RNA) where: Base-Base interactions energy: -319.533 where: short stacking energy: -133.891 Base-Backbone interact. energy: -1.448 local terms energy: -146.073683 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -458.418660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.604189 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.212 local terms energy: -138.837724 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -447.535950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.535950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227251 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.319 local terms energy: -130.958527 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -426.867558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.867558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.053693 (E_RNA) where: Base-Base interactions energy: -302.391 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.758 local terms energy: -123.904611 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -384.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.069890 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.525 local terms energy: -134.029860 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -388.904864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.857871 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -121.398 Base-Backbone interact. energy: 0.658 local terms energy: -131.417523 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 4.953 (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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -336.115937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.115937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.198525 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -96.443 Base-Backbone interact. energy: -2.020 local terms energy: -122.372805 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -18.865 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -318.663391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.663391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.131743 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -89.131 Base-Backbone interact. energy: 3.369 local terms energy: -108.042813 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -328.737876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.288456 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.426 local terms energy: -108.809948 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 3.551 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -290.571455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.571455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.307041 (E_RNA) where: Base-Base interactions energy: -191.947 where: short stacking energy: -80.288 Base-Backbone interact. energy: -1.663 local terms energy: -103.697802 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 6.736 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -477.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.105776 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -135.063 Base-Backbone interact. energy: -2.617 local terms energy: -143.224794 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 5.900 (S_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: 40 Temperature: 0.950000 Total energy: -465.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.184081 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -123.967 Base-Backbone interact. energy: 0.734 local terms energy: -145.195556 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -448.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.888699 (E_RNA) where: Base-Base interactions energy: -310.595 where: short stacking energy: -132.970 Base-Backbone interact. energy: 0.186 local terms energy: -138.480246 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -436.958948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.958948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.568696 (E_RNA) where: Base-Base interactions energy: -307.931 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.972 local terms energy: -133.665007 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 5.610 (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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -396.494978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.494978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.436273 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -113.344 Base-Backbone interact. energy: 0.598 local terms energy: -138.558459 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 4.941 (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: 40 Temperature: 1.150000 Total energy: -372.047127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.356919 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -115.148 Base-Backbone interact. energy: 1.559 local terms energy: -147.652540 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -342.796713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.796713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178321 (E_RNA) where: Base-Base interactions energy: -233.540 where: short stacking energy: -95.027 Base-Backbone interact. energy: -1.354 local terms energy: -113.284327 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -333.295556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.256988 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.224 local terms energy: -116.898081 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -314.988778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319682 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -97.203 Base-Backbone interact. energy: 1.193 local terms energy: -110.326230 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -292.821422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.821422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.915524 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -71.058 Base-Backbone interact. energy: 0.597 local terms energy: -106.348874 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 3.094 (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: 41 Temperature: 0.900000 Total energy: -488.532360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762241 (E_RNA) where: Base-Base interactions energy: -337.257 where: short stacking energy: -120.886 Base-Backbone interact. energy: -2.338 local terms energy: -156.166725 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -452.295631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.549359 (E_RNA) where: Base-Base interactions energy: -301.213 where: short stacking energy: -124.643 Base-Backbone interact. energy: -1.057 local terms energy: -150.279178 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -456.186653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.186653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019526 (E_RNA) where: Base-Base interactions energy: -309.877 where: short stacking energy: -116.205 Base-Backbone interact. energy: -1.531 local terms energy: -145.611270 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.833 (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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -434.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.123953 (E_RNA) where: Base-Base interactions energy: -304.179 where: short stacking energy: -128.407 Base-Backbone interact. energy: -1.164 local terms energy: -135.781840 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 6.601 (S_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: 41 Temperature: 1.100000 Total energy: -391.238979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.238979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145434 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.803 local terms energy: -137.815877 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -360.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.505285 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -104.990 Base-Backbone interact. energy: -2.346 local terms energy: -128.281987 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -344.341488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932370 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -102.136 Base-Backbone interact. energy: -2.006 local terms energy: -121.149343 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 3.591 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -336.565839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.565839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893254 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -106.979 Base-Backbone interact. energy: 0.371 local terms energy: -124.183679 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -334.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.634942 (E_RNA) where: Base-Base interactions energy: -234.520 where: short stacking energy: -92.415 Base-Backbone interact. energy: 7.625 local terms energy: -107.740444 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -306.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.551345 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.719 local terms energy: -102.901131 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -476.825460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.123340 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -131.777 Base-Backbone interact. energy: -1.566 local terms energy: -152.089832 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -430.338183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.338183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.943982 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -123.076 Base-Backbone interact. energy: -1.395 local terms energy: -127.649146 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. 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: -433.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.912185 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -115.580 Base-Backbone interact. energy: 6.322 local terms energy: -141.812268 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -423.677762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.677762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.323734 (E_RNA) where: Base-Base interactions energy: -292.474 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.796 local terms energy: -137.053525 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 6.646 (S_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: 42 Temperature: 1.100000 Total energy: -376.634610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.377387 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.013 local terms energy: -129.989133 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -357.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.308212 (E_RNA) where: Base-Base interactions energy: -236.693 where: short stacking energy: -93.143 Base-Backbone interact. energy: -1.073 local terms energy: -122.541873 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -338.628349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791151 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.572 local terms energy: -130.967198 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -345.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167114 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -98.567 Base-Backbone interact. energy: -1.083 local terms energy: -115.568642 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -327.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.725159 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.663 local terms energy: -112.644773 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -316.140597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.140597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.089544 (E_RNA) where: Base-Base interactions energy: -203.698 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.608 local terms energy: -116.783459 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 4.949 (S_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: 43 Temperature: 0.900000 Total energy: -474.560299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289471 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.296 local terms energy: -136.323946 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -438.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902530 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -127.469 Base-Backbone interact. energy: 0.858 local terms energy: -145.850031 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -424.877985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.736880 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -116.304 Base-Backbone interact. energy: 1.503 local terms energy: -138.300727 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.859 (S_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: 43 Temperature: 1.050000 Total energy: -420.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.490421 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -121.087 Base-Backbone interact. energy: 0.262 local terms energy: -122.208893 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -22.599 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -389.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.016254 (E_RNA) where: Base-Base interactions energy: -263.594 where: short stacking energy: -116.092 Base-Backbone interact. energy: 3.958 local terms energy: -135.379985 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -369.279107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648677 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -127.004 Base-Backbone interact. energy: 4.905 local terms energy: -120.602348 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -359.228601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.228601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.716259 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -96.118 Base-Backbone interact. energy: 1.862 local terms energy: -125.408878 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 3.488 (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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -324.661858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.661858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.620266 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -87.829 Base-Backbone interact. energy: -2.561 local terms energy: -105.510615 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 4.958 (S_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: -328.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143213 (E_RNA) where: Base-Base interactions energy: -207.688 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.807 local terms energy: -123.648428 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -330.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.094852 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -89.075 Base-Backbone interact. energy: -1.019 local terms energy: -120.012438 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -452.263472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.263472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.423017 (E_RNA) where: Base-Base interactions energy: -309.510 where: short stacking energy: -116.192 Base-Backbone interact. energy: -1.196 local terms energy: -141.716888 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -468.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.325800 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -128.819 Base-Backbone interact. energy: -2.345 local terms energy: -134.697457 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -442.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384306 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -120.331 Base-Backbone interact. energy: 1.623 local terms energy: -145.255802 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -437.492438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919778 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -121.344 Base-Backbone interact. energy: -1.140 local terms energy: -123.937880 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -381.343588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.343588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536323 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -108.681 Base-Backbone interact. energy: 0.249 local terms energy: -128.202247 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -377.323735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.323735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541377 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -102.849 Base-Backbone interact. energy: -2.412 local terms energy: -131.047045 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 4.218 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -345.044471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.044471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.995194 (E_RNA) where: Base-Base interactions energy: -225.386 where: short stacking energy: -106.050 Base-Backbone interact. energy: 1.389 local terms energy: -125.998219 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 4.951 (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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -334.473283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674697 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.576 local terms energy: -119.295914 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 4.201 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -328.106220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.106220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.170397 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -85.709 Base-Backbone interact. energy: -1.356 local terms energy: -127.649059 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -320.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.100055 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -86.822 Base-Backbone interact. energy: -1.057 local terms energy: -115.138402 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 3.120 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -466.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447352 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.796 local terms energy: -143.220815 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -448.166807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.166807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238798 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -123.161 Base-Backbone interact. energy: -1.218 local terms energy: -146.676154 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -449.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.679164 (E_RNA) where: Base-Base interactions energy: -312.578 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.584 local terms energy: -136.516551 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -406.150117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.150117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.401069 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -104.482 Base-Backbone interact. energy: 2.290 local terms energy: -142.384402 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -426.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.016959 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -119.619 Base-Backbone interact. energy: -1.337 local terms energy: -125.646967 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -359.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.488700 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -105.950 Base-Backbone interact. energy: 0.424 local terms energy: -135.119625 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -368.334701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.334701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.788731 (E_RNA) where: Base-Base interactions energy: -244.289 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.876 local terms energy: -125.623642 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -332.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.510887 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -92.278 Base-Backbone interact. energy: -1.505 local terms energy: -120.289042 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 4.680 (S_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: 45 Temperature: 1.300000 Total energy: -326.042216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.042216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.811877 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -90.252 Base-Backbone interact. energy: -1.507 local terms energy: -117.085324 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -312.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489387 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.706 local terms energy: -96.775556 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -482.598567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.598567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244116 (E_RNA) where: Base-Base interactions energy: -327.769 where: short stacking energy: -130.933 Base-Backbone interact. energy: 0.239 local terms energy: -155.714443 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -455.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402998 (E_RNA) where: Base-Base interactions energy: -319.556 where: short stacking energy: -129.717 Base-Backbone interact. energy: -1.425 local terms energy: -140.421580 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 6.184 (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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -429.432328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.626659 (E_RNA) where: Base-Base interactions energy: -290.920 where: short stacking energy: -117.916 Base-Backbone interact. energy: -1.268 local terms energy: -137.438597 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -384.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330869 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -99.640 Base-Backbone interact. energy: 0.644 local terms energy: -128.689472 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -403.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.282632 (E_RNA) where: Base-Base interactions energy: -289.243 where: short stacking energy: -109.565 Base-Backbone interact. energy: -1.208 local terms energy: -115.831337 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -359.456729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731649 (E_RNA) where: Base-Base interactions energy: -237.363 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.977 local terms energy: -128.392255 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -380.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725062 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.462 local terms energy: -119.637978 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 3.112 (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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -321.448907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.669262 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.690 local terms energy: -117.309160 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -324.160770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.160770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.727910 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.171 local terms energy: -110.811540 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -312.141885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.953580 (E_RNA) where: Base-Base interactions energy: -234.592 where: short stacking energy: -95.472 Base-Backbone interact. energy: 2.752 local terms energy: -87.114116 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 6.812 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -465.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.338896 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -124.385 Base-Backbone interact. energy: 0.259 local terms energy: -150.970795 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -452.584570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.076276 (E_RNA) where: Base-Base interactions energy: -320.387 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.628 local terms energy: -132.061933 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -445.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.392586 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -107.498 Base-Backbone interact. energy: -3.534 local terms energy: -136.889059 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 5.743 (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: 47 Temperature: 1.050000 Total energy: -415.014529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.014529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986635 (E_RNA) where: Base-Base interactions energy: -284.058 where: short stacking energy: -120.523 Base-Backbone interact. energy: -1.095 local terms energy: -134.832738 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 4.972 (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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -386.208952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.208952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587624 (E_RNA) where: Base-Base interactions energy: -272.882 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.548 local terms energy: -113.157639 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -360.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.236204 (E_RNA) where: Base-Base interactions energy: -232.251 where: short stacking energy: -109.392 Base-Backbone interact. energy: -1.362 local terms energy: -130.623021 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 3.908 (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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -336.130817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.130817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.237204 (E_RNA) where: Base-Base interactions energy: -217.845 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.969 local terms energy: -122.423505 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 5.106 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -324.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.217352 (E_RNA) where: Base-Base interactions energy: -217.496 where: short stacking energy: -92.429 Base-Backbone interact. energy: 2.572 local terms energy: -113.293281 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -308.073175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.073175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.318260 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.484 local terms energy: -115.771160 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -297.004983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.826257 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -74.111 Base-Backbone interact. energy: 1.639 local terms energy: -101.724032 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 5.821 (S_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: 48 Temperature: 0.900000 Total energy: -473.837332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.837332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.152265 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.045 local terms energy: -144.594391 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -457.239360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635042 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.610 local terms energy: -139.413269 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -437.291411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.291411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209093 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.881 local terms energy: -140.264316 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 3.918 (S_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: 48 Temperature: 1.050000 Total energy: -413.335718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.335718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.061621 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -127.107 Base-Backbone interact. energy: -0.688 local terms energy: -144.308812 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 7.726 (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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -388.251179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.429567 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.690 local terms energy: -124.588015 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -347.593253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.593253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.246293 (E_RNA) where: Base-Base interactions energy: -230.710 where: short stacking energy: -99.226 Base-Backbone interact. energy: 1.848 local terms energy: -119.383887 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -316.356128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455484 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -89.216 Base-Backbone interact. energy: 0.112 local terms energy: -121.853130 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 4.099 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -344.061874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.061874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672491 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -96.935 Base-Backbone interact. energy: -1.155 local terms energy: -120.299044 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 7.611 (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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -333.536519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.536519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243191 (E_RNA) where: Base-Base interactions energy: -214.899 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.863 local terms energy: -119.481042 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -281.474169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.383365 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.783 local terms energy: -82.808258 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 1.909 (S_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: 49 Temperature: 0.900000 Total energy: -460.436030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.436030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.530979 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -135.593 Base-Backbone interact. energy: 1.491 local terms energy: -143.449245 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -474.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.230243 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -130.441 Base-Backbone interact. energy: 1.695 local terms energy: -153.275975 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -446.449465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.449465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.536999 (E_RNA) where: Base-Base interactions energy: -317.207 where: short stacking energy: -126.511 Base-Backbone interact. energy: -1.481 local terms energy: -133.849355 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -371.706907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.706907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.000926 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -109.306 Base-Backbone interact. energy: -1.866 local terms energy: -122.879780 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 4.294 (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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -390.995637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.995637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.150778 (E_RNA) where: Base-Base interactions energy: -249.887 where: short stacking energy: -119.881 Base-Backbone interact. energy: -0.007 local terms energy: -141.257015 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -377.862952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.379355 (E_RNA) where: Base-Base interactions energy: -253.509 where: short stacking energy: -110.954 Base-Backbone interact. energy: 1.440 local terms energy: -130.310519 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 4.516 (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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -357.801662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.525478 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.590 local terms energy: -121.884506 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -344.755927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.755927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.845210 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.423 local terms energy: -119.834644 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 2.089 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -327.834449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516619 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -102.815 Base-Backbone interact. energy: 0.248 local terms energy: -106.752426 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 6.682 (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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -316.139793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.325625 (E_RNA) where: Base-Base interactions energy: -203.975 where: short stacking energy: -88.067 Base-Backbone interact. energy: -1.158 local terms energy: -115.192443 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -475.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.856724 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.222 local terms energy: -143.011314 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -452.695207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.695207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.271888 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.611 local terms energy: -156.879866 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -450.232555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.130256 (E_RNA) where: Base-Base interactions energy: -326.372 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.854 local terms energy: -131.904077 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -38.618 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: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -379.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.619386 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -97.711 Base-Backbone interact. energy: -1.817 local terms energy: -125.718278 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -378.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452322 (E_RNA) where: Base-Base interactions energy: -256.506 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.739 local terms energy: -127.206663 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -372.067293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.067293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.056612 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.919 local terms energy: -121.901607 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 4.989 (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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -344.106079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.106079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.160255 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.816 local terms energy: -114.455160 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -318.711891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112051 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.527 local terms energy: -121.254345 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -305.328942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.328942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.988582 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.153 local terms energy: -118.809893 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -320.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.659111 (E_RNA) where: Base-Base interactions energy: -209.589 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.208 local terms energy: -118.862814 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -20.064 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -495.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594857 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -138.862 Base-Backbone interact. energy: -2.710 local terms energy: -155.915651 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -442.984497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.984497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026041 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.352 local terms energy: -134.646752 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -435.993665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.993665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095102 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.450 local terms energy: -148.658676 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -409.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.950357 (E_RNA) where: Base-Base interactions energy: -273.129 where: short stacking energy: -112.415 Base-Backbone interact. energy: -3.459 local terms energy: -137.362691 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -368.110577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.301579 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -101.395 Base-Backbone interact. energy: -1.113 local terms energy: -123.773068 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -344.024615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.024615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623143 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -90.347 Base-Backbone interact. energy: -1.623 local terms energy: -112.383887 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -322.194954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.194954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819015 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -94.901 Base-Backbone interact. energy: 1.116 local terms energy: -114.817613 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -323.067588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.067588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826379 (E_RNA) where: Base-Base interactions energy: -195.773 where: short stacking energy: -95.304 Base-Backbone interact. energy: -1.206 local terms energy: -132.847746 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -336.102787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.102787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882769 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.583 local terms energy: -122.677853 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 5.780 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -294.904700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194624 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -78.232 Base-Backbone interact. energy: 2.280 local terms energy: -92.297472 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -475.972483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093632 (E_RNA) where: Base-Base interactions energy: -330.385 where: short stacking energy: -126.701 Base-Backbone interact. energy: 1.305 local terms energy: -147.014205 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -436.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664362 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.202 local terms energy: -134.241835 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -433.663246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.663246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.067154 (E_RNA) where: Base-Base interactions energy: -284.403 where: short stacking energy: -127.835 Base-Backbone interact. energy: 1.191 local terms energy: -150.855254 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -415.186749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.186749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.035375 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.805 local terms energy: -138.714404 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 4.849 (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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -394.883305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333318 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -116.460 Base-Backbone interact. energy: -3.132 local terms energy: -137.519140 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -352.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008481 (E_RNA) where: Base-Base interactions energy: -234.398 where: short stacking energy: -104.984 Base-Backbone interact. energy: 0.161 local terms energy: -122.770656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -306.382443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.382443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.022285 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -78.000 Base-Backbone interact. energy: 4.443 local terms energy: -127.074385 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -327.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.326049 (E_RNA) where: Base-Base interactions energy: -218.317 where: short stacking energy: -87.252 Base-Backbone interact. energy: -2.380 local terms energy: -110.629284 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -328.404471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.404471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092634 (E_RNA) where: Base-Base interactions energy: -228.421 where: short stacking energy: -98.874 Base-Backbone interact. energy: 0.121 local terms energy: -108.793387 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -285.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923847 (E_RNA) where: Base-Base interactions energy: -184.552 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.028 local terms energy: -105.343442 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -467.740438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.740438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061577 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.821 local terms energy: -143.682743 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -453.317833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.317833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605125 (E_RNA) where: Base-Base interactions energy: -289.289 where: short stacking energy: -142.526 Base-Backbone interact. energy: 1.141 local terms energy: -165.457256 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -435.768770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.768770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.675730 (E_RNA) where: Base-Base interactions energy: -316.644 where: short stacking energy: -118.496 Base-Backbone interact. energy: -2.141 local terms energy: -123.890260 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 6.907 (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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -426.230012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781881 (E_RNA) where: Base-Base interactions energy: -293.145 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.174 local terms energy: -134.462329 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 1.552 (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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -401.348920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.348920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.036382 (E_RNA) where: Base-Base interactions energy: -280.170 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.427 local terms energy: -126.439200 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -366.667711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.667711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156929 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -106.937 Base-Backbone interact. energy: -1.370 local terms energy: -124.677278 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -315.657613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637480 (E_RNA) where: Base-Base interactions energy: -210.262 where: short stacking energy: -78.673 Base-Backbone interact. energy: 0.795 local terms energy: -108.170708 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -337.836866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.363474 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -102.862 Base-Backbone interact. energy: 0.522 local terms energy: -121.575373 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -294.920806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.920806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.051274 (E_RNA) where: Base-Base interactions energy: -180.115 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.560 local terms energy: -118.375737 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 4.130 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -288.503954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.503954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.492392 (E_RNA) where: Base-Base interactions energy: -183.560 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.692 local terms energy: -105.240034 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -476.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523806 (E_RNA) where: Base-Base interactions energy: -328.101 where: short stacking energy: -137.459 Base-Backbone interact. energy: -1.071 local terms energy: -147.351961 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -436.585780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.585780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.716607 (E_RNA) where: Base-Base interactions energy: -295.380 where: short stacking energy: -120.767 Base-Backbone interact. energy: 0.441 local terms energy: -142.777673 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -424.536966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464039 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -129.378 Base-Backbone interact. energy: 0.071 local terms energy: -132.304196 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 6.927 (S_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: 54 Temperature: 1.050000 Total energy: -414.788051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.788051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.702285 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -112.538 Base-Backbone interact. energy: -2.895 local terms energy: -116.876592 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 1.914 (S_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: 54 Temperature: 1.100000 Total energy: -408.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.035766 (E_RNA) where: Base-Base interactions energy: -296.770 where: short stacking energy: -123.768 Base-Backbone interact. energy: 0.021 local terms energy: -119.286362 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 7.466 (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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -350.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.051675 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -89.050 Base-Backbone interact. energy: 4.840 local terms energy: -118.940403 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -331.682807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.682807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.116200 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -101.355 Base-Backbone interact. energy: -1.405 local terms energy: -109.864930 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -331.292285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.292285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.354066 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -92.197 Base-Backbone interact. energy: 2.233 local terms energy: -120.882529 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -302.119724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.934992 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -88.280 Base-Backbone interact. energy: 3.045 local terms energy: -108.386727 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -287.075210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.075210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869440 (E_RNA) where: Base-Base interactions energy: -185.739 where: short stacking energy: -82.971 Base-Backbone interact. energy: 5.596 local terms energy: -113.727129 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -486.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603259 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.202 local terms energy: -154.041848 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -457.243069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.243069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.901238 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -125.890 Base-Backbone interact. energy: -3.644 local terms energy: -139.444577 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -412.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.315619 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -118.095 Base-Backbone interact. energy: -2.357 local terms energy: -128.107396 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 6.538 (S_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: 55 Temperature: 1.050000 Total energy: -404.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246780 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.775 local terms energy: -130.298876 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -391.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.565925 (E_RNA) where: Base-Base interactions energy: -272.215 where: short stacking energy: -112.360 Base-Backbone interact. energy: -1.304 local terms energy: -127.046798 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -20.791 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -367.169407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.169407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525551 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -112.010 Base-Backbone interact. energy: -1.697 local terms energy: -118.874374 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -347.212650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.767039 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.675 local terms energy: -102.960154 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -18.794 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -309.670518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218251 (E_RNA) where: Base-Base interactions energy: -191.863 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.389 local terms energy: -119.965806 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -304.189717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.419389 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -93.365 Base-Backbone interact. energy: -0.912 local terms energy: -98.066178 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -270.955728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.955728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.683514 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.908 local terms energy: -87.426557 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -491.190151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337879 (E_RNA) where: Base-Base interactions energy: -340.773 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.331 local terms energy: -149.233395 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -471.189788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.088279 (E_RNA) where: Base-Base interactions energy: -327.345 where: short stacking energy: -135.640 Base-Backbone interact. energy: -1.250 local terms energy: -143.493400 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -404.187104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.187104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.254140 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.560 local terms energy: -133.630332 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -25.666 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -383.558683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406028 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -106.633 Base-Backbone interact. energy: -2.661 local terms energy: -124.873133 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -377.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.329587 (E_RNA) where: Base-Base interactions energy: -256.123 where: short stacking energy: -111.031 Base-Backbone interact. energy: -1.203 local terms energy: -126.003603 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -377.821696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.821696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945266 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.538 local terms energy: -118.687060 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -360.998599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.998599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.641356 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.067 local terms energy: -124.460662 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -319.799414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.838479 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -90.395 Base-Backbone interact. energy: -0.346 local terms energy: -123.226533 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 1.039 (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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -282.775233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.775233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502464 (E_RNA) where: Base-Base interactions energy: -186.643 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.314 local terms energy: -99.545353 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -302.540061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.605975 (E_RNA) where: Base-Base interactions energy: -190.856 where: short stacking energy: -80.659 Base-Backbone interact. energy: 1.092 local terms energy: -117.842128 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -488.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212066 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -133.523 Base-Backbone interact. energy: -1.638 local terms energy: -154.725141 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -479.749887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750583 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.771 local terms energy: -137.528649 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -419.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.823393 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.892 local terms energy: -153.456067 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -34.324 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -402.532440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.532440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.815726 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -122.269 Base-Backbone interact. energy: -2.479 local terms energy: -135.314596 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 6.283 (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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -363.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342875 (E_RNA) where: Base-Base interactions energy: -238.561 where: short stacking energy: -115.469 Base-Backbone interact. energy: -1.157 local terms energy: -126.624721 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -347.406540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.406540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.639626 (E_RNA) where: Base-Base interactions energy: -233.085 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.097 local terms energy: -114.651059 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -360.834452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.834452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.177123 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.195 local terms energy: -126.405668 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -298.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893513 (E_RNA) where: Base-Base interactions energy: -211.475 where: short stacking energy: -85.556 Base-Backbone interact. energy: -1.518 local terms energy: -96.900544 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -301.382433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.382433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.378157 (E_RNA) where: Base-Base interactions energy: -198.895 where: short stacking energy: -84.194 Base-Backbone interact. energy: -1.273 local terms energy: -105.209492 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -301.702470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.702470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987856 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.815 local terms energy: -100.635939 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -479.045835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.045835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066798 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -137.228 Base-Backbone interact. energy: -3.144 local terms energy: -153.854118 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -457.888847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288388 (E_RNA) where: Base-Base interactions energy: -317.892 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.401 local terms energy: -139.994779 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -417.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.518512 (E_RNA) where: Base-Base interactions energy: -283.828 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.087 local terms energy: -141.603490 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -29.790 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -385.453998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549820 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.847 local terms energy: -130.956069 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 6.096 (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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -375.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.017863 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -98.544 Base-Backbone interact. energy: 0.767 local terms energy: -118.012301 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -345.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047171 (E_RNA) where: Base-Base interactions energy: -229.099 where: short stacking energy: -86.363 Base-Backbone interact. energy: -2.433 local terms energy: -119.515674 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -376.182902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.182902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.419054 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.702 local terms energy: -122.982938 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 3.236 (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: 58 Temperature: 1.250000 Total energy: -308.845666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642707 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -84.082 Base-Backbone interact. energy: -2.376 local terms energy: -97.246357 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 3.797 (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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -301.436349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.436349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.800628 (E_RNA) where: Base-Base interactions energy: -183.459 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.032 local terms energy: -122.309950 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -290.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.522524 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.472 local terms energy: -109.231324 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -470.349708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.349708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642963 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -136.649 Base-Backbone interact. energy: -1.719 local terms energy: -151.484816 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -461.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.987463 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -122.607 Base-Backbone interact. energy: -2.227 local terms energy: -145.708537 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -436.300334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.531663 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.393 local terms energy: -138.924798 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -391.052403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.346070 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -115.843 Base-Backbone interact. energy: 1.086 local terms energy: -127.614273 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -391.228161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.228161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.427354 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -117.669 Base-Backbone interact. energy: -0.731 local terms energy: -145.299353 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 5.199 (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: 59 Temperature: 1.150000 Total energy: -355.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.814747 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -84.793 Base-Backbone interact. energy: 1.534 local terms energy: -106.754747 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. 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: -335.119591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.119591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.279757 (E_RNA) where: Base-Base interactions energy: -218.012 where: short stacking energy: -90.832 Base-Backbone interact. energy: 0.130 local terms energy: -122.397731 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -317.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.253511 (E_RNA) where: Base-Base interactions energy: -212.336 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.763 local terms energy: -112.154446 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 8.181 (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: 59 Temperature: 1.300000 Total energy: -315.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.569632 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -97.494 Base-Backbone interact. energy: 2.171 local terms energy: -117.535424 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -21.509 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -317.140622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.140622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.626647 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.065 local terms energy: -115.396057 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -466.213955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.213955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.548575 (E_RNA) where: Base-Base interactions energy: -320.730 where: short stacking energy: -137.305 Base-Backbone interact. energy: -3.796 local terms energy: -142.022513 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -465.665059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.915233 (E_RNA) where: Base-Base interactions energy: -325.963 where: short stacking energy: -128.414 Base-Backbone interact. energy: -1.018 local terms energy: -138.934670 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -384.465195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.465195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167792 (E_RNA) where: Base-Base interactions energy: -269.370 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.765 local terms energy: -115.033245 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -409.927318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.927318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894605 (E_RNA) where: Base-Base interactions energy: -277.425 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.383 local terms energy: -138.086381 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 5.967 (S_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: 60 Temperature: 1.100000 Total energy: -376.534492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.534492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521049 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -99.756 Base-Backbone interact. energy: -1.461 local terms energy: -119.140175 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 1.987 (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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -370.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124281 (E_RNA) where: Base-Base interactions energy: -253.721 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.034 local terms energy: -124.368844 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -350.263000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.263000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318134 (E_RNA) where: Base-Base interactions energy: -233.443 where: short stacking energy: -105.713 Base-Backbone interact. energy: -1.252 local terms energy: -122.623266 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -319.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.739171 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -89.381 Base-Backbone interact. energy: -1.466 local terms energy: -117.070306 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 5.456 (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: 60 Temperature: 1.300000 Total energy: -307.201256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377456 (E_RNA) where: Base-Base interactions energy: -217.549 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.100 local terms energy: -101.728531 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -18.220 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -311.877232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.877232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579058 (E_RNA) where: Base-Base interactions energy: -197.976 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.479 local terms energy: -114.123921 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.702 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -474.423866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.423866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690394 (E_RNA) where: Base-Base interactions energy: -330.205 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.900 local terms energy: -143.585175 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -444.790591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.790591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046375 (E_RNA) where: Base-Base interactions energy: -299.734 where: short stacking energy: -122.569 Base-Backbone interact. energy: -1.141 local terms energy: -144.171267 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -399.270347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.384542 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -112.687 Base-Backbone interact. energy: 2.548 local terms energy: -139.093372 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -415.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881634 (E_RNA) where: Base-Base interactions energy: -286.544 where: short stacking energy: -120.027 Base-Backbone interact. energy: -1.735 local terms energy: -133.603318 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 5.941 (S_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: 61 Temperature: 1.100000 Total energy: -348.915156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.915156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.664079 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -84.180 Base-Backbone interact. energy: -1.986 local terms energy: -121.155755 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -364.496551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.477704 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -115.906 Base-Backbone interact. energy: 1.185 local terms energy: -123.644938 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -347.683131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858880 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.123 local terms energy: -113.145996 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 2.176 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -323.561799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486575 (E_RNA) where: Base-Base interactions energy: -218.808 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.266 local terms energy: -115.413079 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. 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: -305.703434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.703434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657188 (E_RNA) where: Base-Base interactions energy: -205.247 where: short stacking energy: -97.531 Base-Backbone interact. energy: 1.138 local terms energy: -108.547575 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 6.954 (S_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: 61 Temperature: 1.350000 Total energy: -299.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217523 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -67.661 Base-Backbone interact. energy: -3.953 local terms energy: -109.049898 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 2.037 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -480.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.502391 (E_RNA) where: Base-Base interactions energy: -344.275 where: short stacking energy: -136.484 Base-Backbone interact. energy: -1.144 local terms energy: -135.083795 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -468.738786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911185 (E_RNA) where: Base-Base interactions energy: -327.181 where: short stacking energy: -124.421 Base-Backbone interact. energy: 0.745 local terms energy: -142.474459 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -407.222105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.347282 (E_RNA) where: Base-Base interactions energy: -281.199 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.571 local terms energy: -125.577168 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -410.603084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345608 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.165 local terms energy: -144.164308 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 3.743 (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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -379.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.599800 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.995 local terms energy: -124.307924 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.699 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -348.012775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.012775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.915489 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.370 local terms energy: -118.461519 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -326.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046486 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -102.393 Base-Backbone interact. energy: 0.334 local terms energy: -128.299737 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -27.902 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -331.042999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.042999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609835 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -89.953 Base-Backbone interact. energy: 1.845 local terms energy: -115.223456 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 5.567 (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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -300.344670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.344670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179436 (E_RNA) where: Base-Base interactions energy: -191.260 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.637 local terms energy: -111.281786 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -286.721353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.721353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.713250 (E_RNA) where: Base-Base interactions energy: -182.804 where: short stacking energy: -71.208 Base-Backbone interact. energy: -1.931 local terms energy: -106.978193 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 4.992 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -480.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022800 (E_RNA) where: Base-Base interactions energy: -331.198 where: short stacking energy: -129.065 Base-Backbone interact. energy: -1.399 local terms energy: -148.426001 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -459.845883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.164512 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -123.123 Base-Backbone interact. energy: -1.082 local terms energy: -123.151244 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -418.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.882821 (E_RNA) where: Base-Base interactions energy: -282.631 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.542 local terms energy: -134.709668 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -433.590748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.590748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.864608 (E_RNA) where: Base-Base interactions energy: -294.862 where: short stacking energy: -120.072 Base-Backbone interact. energy: -1.871 local terms energy: -137.131909 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -370.620227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.620227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.663319 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.320 local terms energy: -115.643704 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -346.622530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.622530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.702682 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -110.794 Base-Backbone interact. energy: 1.049 local terms energy: -129.312897 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -360.393455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.393455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.386015 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -99.223 Base-Backbone interact. energy: -0.814 local terms energy: -123.289194 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 5.993 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -346.954463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.954463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228779 (E_RNA) where: Base-Base interactions energy: -225.295 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.057 local terms energy: -124.876889 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 3.274 (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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -329.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831403 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.283 local terms energy: -118.647970 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -323.567415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156124 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -90.874 Base-Backbone interact. energy: 1.397 local terms energy: -132.880518 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -475.018181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309560 (E_RNA) where: Base-Base interactions energy: -333.413 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.781 local terms energy: -141.114874 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -455.624083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.624083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.730132 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -117.386 Base-Backbone interact. energy: 1.320 local terms energy: -134.387838 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -447.991978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.991978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014827 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -124.588 Base-Backbone interact. energy: -1.423 local terms energy: -152.524064 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -411.187082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.187082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595275 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -110.686 Base-Backbone interact. energy: -1.405 local terms energy: -132.481454 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 1.408 (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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -339.541305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.391676 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -90.234 Base-Backbone interact. energy: 1.478 local terms energy: -115.489328 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 5.850 (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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -357.243320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.825467 (E_RNA) where: Base-Base interactions energy: -238.784 where: short stacking energy: -98.686 Base-Backbone interact. energy: -1.396 local terms energy: -121.645303 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -372.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.823460 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -102.605 Base-Backbone interact. energy: 1.882 local terms energy: -117.764042 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -333.078908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864993 (E_RNA) where: Base-Base interactions energy: -205.839 where: short stacking energy: -87.316 Base-Backbone interact. energy: -0.899 local terms energy: -130.127005 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 3.786 (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: 64 Temperature: 1.300000 Total energy: -316.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.345652 (E_RNA) where: Base-Base interactions energy: -203.037 where: short stacking energy: -89.654 Base-Backbone interact. energy: -1.384 local terms energy: -112.925003 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -292.932890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.932890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.441595 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -84.763 Base-Backbone interact. energy: 1.356 local terms energy: -104.371408 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -17.581 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -477.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096621 (E_RNA) where: Base-Base interactions energy: -329.137 where: short stacking energy: -133.134 Base-Backbone interact. energy: -1.031 local terms energy: -147.928709 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -464.979354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.979354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.101054 (E_RNA) where: Base-Base interactions energy: -323.412 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.961 local terms energy: -140.727966 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -457.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.403591 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.659 local terms energy: -142.980267 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -419.168870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.168870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376729 (E_RNA) where: Base-Base interactions energy: -288.312 where: short stacking energy: -122.283 Base-Backbone interact. energy: 0.848 local terms energy: -131.911816 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -357.042414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341900 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.022 local terms energy: -134.863486 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 12.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -386.065016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.829373 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.176 local terms energy: -123.370751 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -357.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.619297 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -98.664 Base-Backbone interact. energy: 1.536 local terms energy: -113.132027 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -332.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.028610 (E_RNA) where: Base-Base interactions energy: -222.658 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.748 local terms energy: -113.622705 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -309.922302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.922302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.344566 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -70.978 Base-Backbone interact. energy: -1.494 local terms energy: -107.729058 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -285.309001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.309001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411083 (E_RNA) where: Base-Base interactions energy: -182.917 where: short stacking energy: -86.869 Base-Backbone interact. energy: -1.821 local terms energy: -104.673483 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -476.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410285 (E_RNA) where: Base-Base interactions energy: -326.392 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.888 local terms energy: -150.130506 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -467.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073892 (E_RNA) where: Base-Base interactions energy: -320.898 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.828 local terms energy: -146.347981 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -418.682262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.682262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.575314 (E_RNA) where: Base-Base interactions energy: -287.913 where: short stacking energy: -125.201 Base-Backbone interact. energy: 0.187 local terms energy: -137.848907 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 6.893 (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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -426.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.321683 (E_RNA) where: Base-Base interactions energy: -296.414 where: short stacking energy: -108.862 Base-Backbone interact. energy: 1.327 local terms energy: -132.234189 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -385.616197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.259361 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -107.048 Base-Backbone interact. energy: -1.601 local terms energy: -127.104270 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 4.643 (S_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: 66 Temperature: 1.150000 Total energy: -342.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044274 (E_RNA) where: Base-Base interactions energy: -226.773 where: short stacking energy: -102.147 Base-Backbone interact. energy: 2.362 local terms energy: -130.633178 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -351.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179446 (E_RNA) where: Base-Base interactions energy: -240.999 where: short stacking energy: -93.244 Base-Backbone interact. energy: 1.624 local terms energy: -117.804404 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -348.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779487 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -92.477 Base-Backbone interact. energy: -1.542 local terms energy: -116.937781 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -298.962722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394611 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -66.494 Base-Backbone interact. energy: 0.143 local terms energy: -105.650222 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -312.617141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.617141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127674 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -87.531 Base-Backbone interact. energy: -1.685 local terms energy: -113.977262 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -476.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469019 (E_RNA) where: Base-Base interactions energy: -320.936 where: short stacking energy: -128.342 Base-Backbone interact. energy: -3.160 local terms energy: -153.372810 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -467.497245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.497245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.651320 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -133.596 Base-Backbone interact. energy: 0.136 local terms energy: -144.152136 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -427.668926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.668926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.953241 (E_RNA) where: Base-Base interactions energy: -289.486 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.806 local terms energy: -144.661827 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -406.827144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.827144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.880533 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -111.358 Base-Backbone interact. energy: -1.096 local terms energy: -144.039750 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -409.615270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.615270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771555 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -90.701 Base-Backbone interact. energy: 0.697 local terms energy: -143.552291 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -337.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.975119 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -98.803 Base-Backbone interact. energy: -2.382 local terms energy: -119.728110 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.814 (S_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: 67 Temperature: 1.200000 Total energy: -343.702421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.702421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.902354 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -96.398 Base-Backbone interact. energy: -2.668 local terms energy: -117.433097 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -341.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.876988 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.685 local terms energy: -115.281260 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -294.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.139600 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.665 local terms energy: -118.141206 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 5.846 (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: 67 Temperature: 1.350000 Total energy: -292.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.496010 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -94.429 Base-Backbone interact. energy: 0.017 local terms energy: -102.671729 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -17.930 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -474.851748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.851748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.867385 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -130.384 Base-Backbone interact. energy: 1.550 local terms energy: -153.743505 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -451.769423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094842 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -118.184 Base-Backbone interact. energy: 2.473 local terms energy: -150.095272 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -420.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.272767 (E_RNA) where: Base-Base interactions energy: -277.169 where: short stacking energy: -108.886 Base-Backbone interact. energy: 1.430 local terms energy: -148.533027 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 3.884 (S_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: 68 Temperature: 1.050000 Total energy: -413.507511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.507511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.636997 (E_RNA) where: Base-Base interactions energy: -290.227 where: short stacking energy: -110.486 Base-Backbone interact. energy: -1.466 local terms energy: -127.943637 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -400.842561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.842561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.829403 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.289 local terms energy: -127.141200 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -365.620891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.620891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.545372 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -101.202 Base-Backbone interact. energy: 0.190 local terms energy: -126.925875 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -367.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.603278 (E_RNA) where: Base-Base interactions energy: -245.105 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.515 local terms energy: -123.983024 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 1.745 (S_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: 68 Temperature: 1.250000 Total energy: -315.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.517955 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -76.922 Base-Backbone interact. energy: -1.487 local terms energy: -114.797871 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 4.517 (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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -309.661196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.661196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680158 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.590 local terms energy: -121.247862 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -304.649900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.649900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.632154 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -85.570 Base-Backbone interact. energy: 0.755 local terms energy: -108.841930 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -473.783860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.783860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.745189 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -125.452 Base-Backbone interact. energy: -2.015 local terms energy: -138.573308 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.961 (S_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: 69 Temperature: 0.950000 Total energy: -467.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.500114 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -122.135 Base-Backbone interact. energy: 1.252 local terms energy: -149.580190 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -420.868116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.868116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.585563 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.484 local terms energy: -127.151882 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 2.717 (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: 69 Temperature: 1.050000 Total energy: -408.316768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.316768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.246820 (E_RNA) where: Base-Base interactions energy: -280.229 where: short stacking energy: -121.835 Base-Backbone interact. energy: -1.095 local terms energy: -131.922820 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -382.326595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765197 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -111.445 Base-Backbone interact. energy: 0.155 local terms energy: -119.467349 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -361.353766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.353766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.720026 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.606 local terms energy: -129.247417 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -347.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.342289 (E_RNA) where: Base-Base interactions energy: -232.001 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.090 local terms energy: -117.251334 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 1.578 (S_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: 69 Temperature: 1.250000 Total energy: -326.665049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706266 (E_RNA) where: Base-Base interactions energy: -203.948 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.929 local terms energy: -125.829294 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -317.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274178 (E_RNA) where: Base-Base interactions energy: -190.393 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.869 local terms energy: -129.012305 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -291.449493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.519276 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.707 local terms energy: -92.124458 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -476.512587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.715767 (E_RNA) where: Base-Base interactions energy: -332.154 where: short stacking energy: -131.530 Base-Backbone interact. energy: -4.188 local terms energy: -140.374079 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -466.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721082 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -117.542 Base-Backbone interact. energy: -1.755 local terms energy: -131.111791 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -425.382445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.382445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.832342 (E_RNA) where: Base-Base interactions energy: -291.294 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.870 local terms energy: -140.668583 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -417.786589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.786589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.283978 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -118.636 Base-Backbone interact. energy: -1.815 local terms energy: -143.564520 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 6.497 (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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -358.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.389275 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.875 local terms energy: -114.122357 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -362.462071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.989427 (E_RNA) where: Base-Base interactions energy: -241.197 where: short stacking energy: -99.233 Base-Backbone interact. energy: 1.381 local terms energy: -123.172837 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -359.597400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554565 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.486 local terms energy: -117.973963 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -324.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404660 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.659 local terms energy: -113.546527 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -315.980305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.980305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.353840 (E_RNA) where: Base-Base interactions energy: -203.987 where: short stacking energy: -79.445 Base-Backbone interact. energy: 0.154 local terms energy: -115.521222 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -314.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.721289 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -92.601 Base-Backbone interact. energy: 1.362 local terms energy: -115.453839 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -472.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.292029 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -136.578 Base-Backbone interact. energy: -1.200 local terms energy: -137.383146 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -440.330260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.123106 (E_RNA) where: Base-Base interactions energy: -301.507 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.516 local terms energy: -144.100245 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 5.793 (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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -444.636433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.636433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306468 (E_RNA) where: Base-Base interactions energy: -297.976 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.382 local terms energy: -146.948106 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -368.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583352 (E_RNA) where: Base-Base interactions energy: -241.618 where: short stacking energy: -108.106 Base-Backbone interact. energy: -1.932 local terms energy: -131.033027 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -373.769489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.769489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032807 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.636 local terms energy: -107.687613 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 5.263 (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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -379.453398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.453398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.405517 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -106.704 Base-Backbone interact. energy: 0.292 local terms energy: -125.497987 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. 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: -319.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.512893 (E_RNA) where: Base-Base interactions energy: -218.282 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.800 local terms energy: -106.430814 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 5.633 (S_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: -321.092378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.092378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.274780 (E_RNA) where: Base-Base interactions energy: -214.654 where: short stacking energy: -94.713 Base-Backbone interact. energy: -1.532 local terms energy: -110.088938 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -307.890337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.281073 (E_RNA) where: Base-Base interactions energy: -202.534 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.732 local terms energy: -111.015246 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -294.686448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.686448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734162 (E_RNA) where: Base-Base interactions energy: -198.123 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.323 local terms energy: -98.933818 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -457.881188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.881188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.786185 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.444 local terms energy: -134.152567 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -432.594427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.594427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769833 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.287 local terms energy: -141.273329 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -450.984319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274709 (E_RNA) where: Base-Base interactions energy: -314.190 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.490 local terms energy: -136.594304 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -362.567781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.567781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.526817 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -98.567 Base-Backbone interact. energy: 0.157 local terms energy: -135.541727 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -389.313591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.567651 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.598 local terms energy: -131.588056 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -368.043693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.043693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.305152 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -97.972 Base-Backbone interact. energy: -1.040 local terms energy: -134.028094 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -352.462980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.621970 (E_RNA) where: Base-Base interactions energy: -240.599 where: short stacking energy: -92.898 Base-Backbone interact. energy: 4.390 local terms energy: -117.412675 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 1.159 (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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -325.733717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453353 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -90.916 Base-Backbone interact. energy: -1.455 local terms energy: -105.334496 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 4.720 (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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -312.841336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.841336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192130 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -82.151 Base-Backbone interact. energy: 0.381 local terms energy: -114.110373 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 4.351 (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: 72 Temperature: 1.350000 Total energy: -289.108609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771298 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.449 local terms energy: -94.208485 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 7.663 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -463.372102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.372102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.664807 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -138.436 Base-Backbone interact. energy: 1.785 local terms energy: -140.599293 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -461.739950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.739950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843262 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.313 local terms energy: -144.275785 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -430.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.093854 (E_RNA) where: Base-Base interactions energy: -296.456 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.413 local terms energy: -134.224431 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -392.874975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.874975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980149 (E_RNA) where: Base-Base interactions energy: -277.534 where: short stacking energy: -102.198 Base-Backbone interact. energy: -1.271 local terms energy: -118.174744 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -368.856043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588216 (E_RNA) where: Base-Base interactions energy: -242.990 where: short stacking energy: -113.218 Base-Backbone interact. energy: 0.955 local terms energy: -133.553047 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -371.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.352403 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.448 local terms energy: -134.762059 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -359.039791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.039791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.216933 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -108.878 Base-Backbone interact. energy: 1.555 local terms energy: -121.164905 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -338.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.574158 (E_RNA) where: Base-Base interactions energy: -220.727 where: short stacking energy: -98.712 Base-Backbone interact. energy: -1.336 local terms energy: -118.511233 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -331.075784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.290171 (E_RNA) where: Base-Base interactions energy: -230.137 where: short stacking energy: -104.140 Base-Backbone interact. energy: 1.680 local terms energy: -106.833841 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -294.342723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.342723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.666092 (E_RNA) where: Base-Base interactions energy: -202.808 where: short stacking energy: -66.943 Base-Backbone interact. energy: 0.724 local terms energy: -103.582459 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -456.858494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.693642 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -123.355 Base-Backbone interact. energy: 2.324 local terms energy: -137.549478 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -448.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193256 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -126.611 Base-Backbone interact. energy: 0.732 local terms energy: -133.795830 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -428.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.830508 (E_RNA) where: Base-Base interactions energy: -282.202 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.252 local terms energy: -146.376714 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -396.434414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.434414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682208 (E_RNA) where: Base-Base interactions energy: -276.555 where: short stacking energy: -106.290 Base-Backbone interact. energy: -1.505 local terms energy: -122.622786 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 4.248 (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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -367.706688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.706688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.358741 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -95.653 Base-Backbone interact. energy: 1.990 local terms energy: -118.056499 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -348.178456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.178456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202288 (E_RNA) where: Base-Base interactions energy: -222.124 where: short stacking energy: -106.885 Base-Backbone interact. energy: -1.772 local terms energy: -127.306363 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 3.024 (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: 74 Temperature: 1.200000 Total energy: -321.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.737327 (E_RNA) where: Base-Base interactions energy: -213.577 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.016 local terms energy: -112.176171 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 3.780 (S_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: 74 Temperature: 1.250000 Total energy: -332.905603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.905603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.630012 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -99.907 Base-Backbone interact. energy: -1.068 local terms energy: -119.729603 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -24.942 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -340.757426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046056 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -105.997 Base-Backbone interact. energy: 0.693 local terms energy: -126.817364 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.200 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -277.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.615521 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -86.411 Base-Backbone interact. energy: 0.367 local terms energy: -96.272340 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 4.667 (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: 75 Temperature: 0.900000 Total energy: -457.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354965 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.632 local terms energy: -144.824152 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -439.276772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.276772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642460 (E_RNA) where: Base-Base interactions energy: -304.966 where: short stacking energy: -120.062 Base-Backbone interact. energy: 0.852 local terms energy: -135.528927 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -437.952944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.952944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679869 (E_RNA) where: Base-Base interactions energy: -297.163 where: short stacking energy: -141.764 Base-Backbone interact. energy: -1.149 local terms energy: -143.367121 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 3.727 (S_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: 75 Temperature: 1.050000 Total energy: -394.808863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.808863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926753 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -114.718 Base-Backbone interact. energy: 2.356 local terms energy: -139.447165 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -386.933179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614410 (E_RNA) where: Base-Base interactions energy: -258.424 where: short stacking energy: -105.410 Base-Backbone interact. energy: -1.200 local terms energy: -129.990029 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -351.300390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.300390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.244896 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.810 local terms energy: -119.328100 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. 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: -354.826883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.826883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648121 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.856 local terms energy: -120.124069 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -334.137190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.740944 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -94.379 Base-Backbone interact. energy: 0.311 local terms energy: -87.304153 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -296.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499499 (E_RNA) where: Base-Base interactions energy: -191.971 where: short stacking energy: -79.034 Base-Backbone interact. energy: 0.386 local terms energy: -110.913969 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 6.473 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -298.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191973 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -78.720 Base-Backbone interact. energy: -0.401 local terms energy: -105.361087 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 3.483 (S_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: 76 Temperature: 0.900000 Total energy: -466.563580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.563580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728568 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -114.185 Base-Backbone interact. energy: 1.061 local terms energy: -133.384062 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -452.053601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890679 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.217 local terms energy: -155.612858 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -441.871998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.749575 (E_RNA) where: Base-Base interactions energy: -297.889 where: short stacking energy: -142.019 Base-Backbone interact. energy: -1.661 local terms energy: -143.198893 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.878 (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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -390.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784271 (E_RNA) where: Base-Base interactions energy: -259.724 where: short stacking energy: -104.194 Base-Backbone interact. energy: -2.089 local terms energy: -128.971311 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -353.911857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.694167 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.561 local terms energy: -127.609410 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -23.270 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -389.081809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.081809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966649 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -116.566 Base-Backbone interact. energy: 0.414 local terms energy: -121.781006 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 5.885 (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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -318.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.878585 (E_RNA) where: Base-Base interactions energy: -215.251 where: short stacking energy: -90.165 Base-Backbone interact. energy: -1.892 local terms energy: -106.735063 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -338.681888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.681888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.785807 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -110.046 Base-Backbone interact. energy: -1.071 local terms energy: -113.854153 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 7.104 (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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -314.139211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.139211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.142327 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -85.066 Base-Backbone interact. energy: 1.202 local terms energy: -101.678357 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.113410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.113410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518749 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -87.238 Base-Backbone interact. energy: -0.667 local terms energy: -98.809895 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -458.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.632477 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.165 local terms energy: -134.736787 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -441.587241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.587241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.671163 (E_RNA) where: Base-Base interactions energy: -309.372 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.616 local terms energy: -135.682866 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -446.081942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.081942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.998018 (E_RNA) where: Base-Base interactions energy: -304.964 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.975 local terms energy: -141.059423 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.916 (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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -387.629798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259144 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -108.600 Base-Backbone interact. energy: 0.448 local terms energy: -134.340475 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -362.276863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713538 (E_RNA) where: Base-Base interactions energy: -236.383 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.162 local terms energy: -130.168719 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 4.437 (S_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: -344.798177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774275 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -102.154 Base-Backbone interact. energy: -1.409 local terms energy: -111.767477 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.976 (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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -355.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.910998 (E_RNA) where: Base-Base interactions energy: -245.954 where: short stacking energy: -97.866 Base-Backbone interact. energy: -0.713 local terms energy: -114.244136 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 5.559 (S_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: -364.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.611175 (E_RNA) where: Base-Base interactions energy: -249.183 where: short stacking energy: -104.902 Base-Backbone interact. energy: 3.653 local terms energy: -122.080813 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 3.280 (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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -325.913630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.913630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036590 (E_RNA) where: Base-Base interactions energy: -216.936 where: short stacking energy: -89.663 Base-Backbone interact. energy: 1.216 local terms energy: -111.316607 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 1.123 (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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -301.463431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.463431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042138 (E_RNA) where: Base-Base interactions energy: -194.621 where: short stacking energy: -78.747 Base-Backbone interact. energy: 2.273 local terms energy: -110.693962 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 1.579 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -455.989544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.989544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.782100 (E_RNA) where: Base-Base interactions energy: -309.053 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.546 local terms energy: -151.183668 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 4.793 (S_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: 78 Temperature: 0.950000 Total energy: -463.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306471 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -134.659 Base-Backbone interact. energy: -3.124 local terms energy: -145.438310 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -411.213164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.301661 (E_RNA) where: Base-Base interactions energy: -274.748 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.240 local terms energy: -137.314030 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -381.116613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498635 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.364 local terms energy: -126.899085 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -368.506817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.506817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877116 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -81.196 Base-Backbone interact. energy: -1.196 local terms energy: -118.384759 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -349.779663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.779663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180997 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.986 local terms energy: -133.046046 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -320.678849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.678849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.447945 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -92.492 Base-Backbone interact. energy: 0.336 local terms energy: -102.519916 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 1.769 (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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -335.904332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.904332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360544 (E_RNA) where: Base-Base interactions energy: -237.428 where: short stacking energy: -78.649 Base-Backbone interact. energy: -1.426 local terms energy: -104.506183 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -15.725 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -295.774697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.774697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984753 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -82.840 Base-Backbone interact. energy: 2.123 local terms energy: -96.029511 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -305.369283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143245 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -82.482 Base-Backbone interact. energy: 0.465 local terms energy: -97.519645 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 4.774 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -446.181339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126782 (E_RNA) where: Base-Base interactions energy: -304.134 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.148 local terms energy: -147.844796 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 5.945 (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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -463.590152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935092 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -124.852 Base-Backbone interact. energy: 1.883 local terms energy: -137.579892 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -439.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584285 (E_RNA) where: Base-Base interactions energy: -288.860 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.081 local terms energy: -150.643418 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -398.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293806 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -118.557 Base-Backbone interact. energy: 3.518 local terms energy: -145.830556 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -352.754013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761667 (E_RNA) where: Base-Base interactions energy: -231.912 where: short stacking energy: -93.389 Base-Backbone interact. energy: -1.140 local terms energy: -121.710249 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -348.214535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.558575 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -88.526 Base-Backbone interact. energy: 2.072 local terms energy: -107.010519 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -352.030163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.102604 (E_RNA) where: Base-Base interactions energy: -239.607 where: short stacking energy: -103.075 Base-Backbone interact. energy: -1.004 local terms energy: -115.491252 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -320.671822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.011384 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -78.602 Base-Backbone interact. energy: -1.338 local terms energy: -109.631196 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -315.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.810844 (E_RNA) where: Base-Base interactions energy: -221.993 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.654 local terms energy: -98.163638 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -297.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.329220 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -75.497 Base-Backbone interact. energy: 0.637 local terms energy: -106.566794 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -453.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.959207 (E_RNA) where: Base-Base interactions energy: -309.342 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.838 local terms energy: -148.779088 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -471.032868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349481 (E_RNA) where: Base-Base interactions energy: -328.540 where: short stacking energy: -129.844 Base-Backbone interact. energy: 1.055 local terms energy: -143.864271 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -417.153548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.153548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716505 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -122.239 Base-Backbone interact. energy: 1.442 local terms energy: -141.555795 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -412.556032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.556032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.142502 (E_RNA) where: Base-Base interactions energy: -280.053 where: short stacking energy: -122.329 Base-Backbone interact. energy: 3.668 local terms energy: -136.757376 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -383.093483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592303 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -108.687 Base-Backbone interact. energy: -1.023 local terms energy: -127.893502 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 5.499 (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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -348.369456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012755 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -90.495 Base-Backbone interact. energy: -1.256 local terms energy: -96.951469 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -336.533046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.533046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314818 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.690 local terms energy: -117.061307 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -321.682566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.682566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.197717 (E_RNA) where: Base-Base interactions energy: -199.068 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.195 local terms energy: -127.935316 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -319.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.660933 (E_RNA) where: Base-Base interactions energy: -215.645 where: short stacking energy: -81.818 Base-Backbone interact. energy: 0.251 local terms energy: -108.266379 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -295.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.868108 (E_RNA) where: Base-Base interactions energy: -192.126 where: short stacking energy: -84.682 Base-Backbone interact. energy: 0.363 local terms energy: -105.105831 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 1.720 (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: 81 Temperature: 0.900000 Total energy: -453.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.598305 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -135.380 Base-Backbone interact. energy: -1.082 local terms energy: -149.724884 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 2.587 (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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -462.552087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.552087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150410 (E_RNA) where: Base-Base interactions energy: -328.140 where: short stacking energy: -128.140 Base-Backbone interact. energy: 2.679 local terms energy: -137.689395 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -400.226419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.415423 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -129.227 Base-Backbone interact. energy: 0.013 local terms energy: -132.489803 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -394.720684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.643562 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -113.366 Base-Backbone interact. energy: 1.005 local terms energy: -133.756824 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 1.923 (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: 81 Temperature: 1.100000 Total energy: -407.824163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065419 (E_RNA) where: Base-Base interactions energy: -270.323 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.085 local terms energy: -137.658112 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -358.553823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.553823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911409 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.883 local terms energy: -114.134176 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -342.270462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.270462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508423 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -88.495 Base-Backbone interact. energy: -1.039 local terms energy: -109.679806 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 1.238 (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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -353.499406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.499406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.446185 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -100.617 Base-Backbone interact. energy: 2.332 local terms energy: -119.185640 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 2.947 (S_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: 81 Temperature: 1.300000 Total energy: -284.212354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.212354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.002118 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.290 local terms energy: -101.002413 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -292.043013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.043013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.977625 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -88.242 Base-Backbone interact. energy: -2.348 local terms energy: -104.489353 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 2.935 (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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -470.945010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.945010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.261340 (E_RNA) where: Base-Base interactions energy: -332.319 where: short stacking energy: -128.297 Base-Backbone interact. energy: 1.655 local terms energy: -140.597815 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -450.552034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.895051 (E_RNA) where: Base-Base interactions energy: -300.691 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.682 local terms energy: -155.522228 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -415.337319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.518104 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.311 local terms energy: -145.056222 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -415.948469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.948469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.449458 (E_RNA) where: Base-Base interactions energy: -289.700 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.777 local terms energy: -125.972701 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -386.687573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.687573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874002 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -99.785 Base-Backbone interact. energy: -1.456 local terms energy: -127.023733 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -327.087024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.217653 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.436 local terms energy: -110.503913 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -342.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017819 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -101.748 Base-Backbone interact. energy: 0.869 local terms energy: -121.161974 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -341.266111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535474 (E_RNA) where: Base-Base interactions energy: -224.989 where: short stacking energy: -86.650 Base-Backbone interact. energy: -3.009 local terms energy: -115.537878 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 2.269 (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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -294.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204127 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -78.554 Base-Backbone interact. energy: -1.173 local terms energy: -106.072409 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 5.974 (S_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: 82 Temperature: 1.350000 Total energy: -283.778381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.953707 (E_RNA) where: Base-Base interactions energy: -189.780 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.674 local terms energy: -95.500247 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -466.011763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.481461 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.710 local terms energy: -137.241825 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -430.949092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.949092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.800850 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -141.200 Base-Backbone interact. energy: -1.399 local terms energy: -130.723337 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 6.852 (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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -416.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.593087 (E_RNA) where: Base-Base interactions energy: -289.493 where: short stacking energy: -122.039 Base-Backbone interact. energy: 0.003 local terms energy: -127.102186 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -412.432079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.432079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.872931 (E_RNA) where: Base-Base interactions energy: -272.304 where: short stacking energy: -105.401 Base-Backbone interact. energy: 3.013 local terms energy: -143.581655 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -403.702477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.702477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.519048 (E_RNA) where: Base-Base interactions energy: -278.246 where: short stacking energy: -109.783 Base-Backbone interact. energy: 0.475 local terms energy: -126.748734 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -354.563272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.563272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.811008 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -120.591 Base-Backbone interact. energy: -1.054 local terms energy: -116.559351 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -325.425521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.425521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698950 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.441 local terms energy: -113.526606 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -341.814407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.814407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.762733 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.979 local terms energy: -131.096718 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 5.948 (S_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: 83 Temperature: 1.300000 Total energy: -309.327569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.562124 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -89.121 Base-Backbone interact. energy: 4.699 local terms energy: -107.877914 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -280.258718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.258718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805399 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -83.747 Base-Backbone interact. energy: 1.901 local terms energy: -97.258138 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 4.547 (S_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: 84 Temperature: 0.900000 Total energy: -475.923839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360081 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -128.718 Base-Backbone interact. energy: -0.817 local terms energy: -133.719247 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -431.202971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.121971 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -125.804 Base-Backbone interact. energy: -1.081 local terms energy: -133.196270 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 3.919 (S_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: 84 Temperature: 1.000000 Total energy: -414.807636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.361757 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -115.323 Base-Backbone interact. energy: 1.628 local terms energy: -148.663255 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -396.646979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.646979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.946033 (E_RNA) where: Base-Base interactions energy: -260.014 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.280 local terms energy: -136.651910 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -369.387702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.387702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147339 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -109.298 Base-Backbone interact. energy: 0.129 local terms energy: -138.831395 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 2.760 (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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -347.272346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.031256 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -93.567 Base-Backbone interact. energy: 0.601 local terms energy: -114.088662 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.759 (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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -346.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.191644 (E_RNA) where: Base-Base interactions energy: -234.286 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.383 local terms energy: -112.523231 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -320.257726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.584886 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.362 local terms energy: -118.917653 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 6.327 (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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -310.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906396 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -86.781 Base-Backbone interact. energy: 0.428 local terms energy: -100.985969 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -304.763547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.763547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.423938 (E_RNA) where: Base-Base interactions energy: -193.200 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.249 local terms energy: -111.974770 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -476.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.951869 (E_RNA) where: Base-Base interactions energy: -336.367 where: short stacking energy: -132.423 Base-Backbone interact. energy: 1.099 local terms energy: -141.684396 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -419.195869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.195869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.223611 (E_RNA) where: Base-Base interactions energy: -277.968 where: short stacking energy: -114.161 Base-Backbone interact. energy: -2.540 local terms energy: -138.715683 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -446.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.561512 (E_RNA) where: Base-Base interactions energy: -310.705 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.503 local terms energy: -137.352948 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 2.288 (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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -416.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567706 (E_RNA) where: Base-Base interactions energy: -278.965 where: short stacking energy: -119.050 Base-Backbone interact. energy: 0.432 local terms energy: -138.034232 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -373.170657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.539439 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -102.969 Base-Backbone interact. energy: -1.546 local terms energy: -122.109156 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -341.973628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.973628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819406 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.338 local terms energy: -104.404799 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -369.283344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.633780 (E_RNA) where: Base-Base interactions energy: -237.756 where: short stacking energy: -102.552 Base-Backbone interact. energy: -2.187 local terms energy: -135.690694 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 6.350 (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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -326.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461317 (E_RNA) where: Base-Base interactions energy: -209.527 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.155 local terms energy: -121.779288 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -324.678293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.678293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099313 (E_RNA) where: Base-Base interactions energy: -200.036 where: short stacking energy: -80.440 Base-Backbone interact. energy: 0.573 local terms energy: -129.636008 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 4.421 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -324.092111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.092111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884846 (E_RNA) where: Base-Base interactions energy: -213.840 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.135 local terms energy: -111.910328 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -485.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542469 (E_RNA) where: Base-Base interactions energy: -335.509 where: short stacking energy: -128.241 Base-Backbone interact. energy: 0.721 local terms energy: -150.754285 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -451.118904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.118904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314077 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.357 local terms energy: -143.693734 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -429.249614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.249614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767445 (E_RNA) where: Base-Base interactions energy: -290.179 where: short stacking energy: -121.930 Base-Backbone interact. energy: -1.905 local terms energy: -138.683529 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 1.518 (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: 86 Temperature: 1.050000 Total energy: -431.341419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.341419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.873889 (E_RNA) where: Base-Base interactions energy: -281.105 where: short stacking energy: -118.959 Base-Backbone interact. energy: 1.104 local terms energy: -151.873142 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -352.532284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.532284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.245358 (E_RNA) where: Base-Base interactions energy: -230.057 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.417 local terms energy: -125.771838 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 3.713 (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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -353.871962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.179790 (E_RNA) where: Base-Base interactions energy: -243.236 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.748 local terms energy: -117.196333 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 7.308 (S_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: 86 Temperature: 1.200000 Total energy: -379.759909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181099 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -112.319 Base-Backbone interact. energy: -2.482 local terms energy: -110.307962 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -318.420782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.420782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208642 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -93.651 Base-Backbone interact. energy: 0.848 local terms energy: -101.692048 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -304.756030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.756030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.558951 (E_RNA) where: Base-Base interactions energy: -206.270 where: short stacking energy: -79.605 Base-Backbone interact. energy: 5.564 local terms energy: -104.853249 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -296.798006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.798006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.601595 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -77.536 Base-Backbone interact. energy: 0.889 local terms energy: -115.537796 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 7.804 (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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -477.032649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.032649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445592 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -121.652 Base-Backbone interact. energy: 0.630 local terms energy: -146.087051 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -466.062167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144374 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.324 local terms energy: -159.010486 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -405.028719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.841964 (E_RNA) where: Base-Base interactions energy: -278.202 where: short stacking energy: -104.337 Base-Backbone interact. energy: 2.045 local terms energy: -129.684123 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -425.586053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.200741 (E_RNA) where: Base-Base interactions energy: -285.996 where: short stacking energy: -123.810 Base-Backbone interact. energy: 1.123 local terms energy: -141.327918 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -366.026650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.026650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705074 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.213 local terms energy: -132.404832 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 4.678 (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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -383.516749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677511 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -115.757 Base-Backbone interact. energy: -1.278 local terms energy: -128.065705 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -344.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.810385 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.953 local terms energy: -120.053676 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 7.519 (S_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: 87 Temperature: 1.250000 Total energy: -329.037102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.682511 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -102.816 Base-Backbone interact. energy: 2.552 local terms energy: -96.653438 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -323.298232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.298232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.318440 (E_RNA) where: Base-Base interactions energy: -220.120 where: short stacking energy: -94.173 Base-Backbone interact. energy: 2.312 local terms energy: -111.510177 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -316.195580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.000237 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -84.485 Base-Backbone interact. energy: 0.828 local terms energy: -128.521177 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 6.805 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -469.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.900536 (E_RNA) where: Base-Base interactions energy: -337.282 where: short stacking energy: -137.264 Base-Backbone interact. energy: -1.292 local terms energy: -132.326741 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 1.228 (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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -448.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928340 (E_RNA) where: Base-Base interactions energy: -319.203 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.896 local terms energy: -128.829784 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -430.196848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.196848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.429568 (E_RNA) where: Base-Base interactions energy: -284.554 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.517 local terms energy: -145.358476 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -419.552801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.552801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.182503 (E_RNA) where: Base-Base interactions energy: -296.714 where: short stacking energy: -109.982 Base-Backbone interact. energy: 1.092 local terms energy: -124.560273 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -385.003378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.003378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.606141 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -115.588 Base-Backbone interact. energy: -1.129 local terms energy: -133.899916 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -349.861983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.861983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.833631 (E_RNA) where: Base-Base interactions energy: -226.135 where: short stacking energy: -108.740 Base-Backbone interact. energy: 6.002 local terms energy: -130.700575 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -344.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.646687 (E_RNA) where: Base-Base interactions energy: -218.066 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.846 local terms energy: -130.735256 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 5.317 (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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -324.480531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830124 (E_RNA) where: Base-Base interactions energy: -208.306 where: short stacking energy: -91.662 Base-Backbone interact. energy: -1.519 local terms energy: -117.004901 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -328.275447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.275447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348044 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -98.077 Base-Backbone interact. energy: -1.330 local terms energy: -107.041511 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -289.269096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.230584 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.203 local terms energy: -108.393509 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -478.018354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302862 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -124.228 Base-Backbone interact. energy: -1.094 local terms energy: -132.834001 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -465.306881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433986 (E_RNA) where: Base-Base interactions energy: -323.247 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.842 local terms energy: -143.345306 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -438.327872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.327872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.565068 (E_RNA) where: Base-Base interactions energy: -291.312 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.701 local terms energy: -146.552159 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -412.072114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.231106 (E_RNA) where: Base-Base interactions energy: -286.121 where: short stacking energy: -123.034 Base-Backbone interact. energy: 3.159 local terms energy: -129.269159 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -369.603100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.603100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.596805 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -95.897 Base-Backbone interact. energy: -1.732 local terms energy: -128.451467 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 3.994 (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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -347.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178642 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -93.633 Base-Backbone interact. energy: -2.327 local terms energy: -125.392098 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -332.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.490300 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -101.243 Base-Backbone interact. energy: -1.884 local terms energy: -103.927660 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 3.273 (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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -351.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.185208 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -103.836 Base-Backbone interact. energy: -1.184 local terms energy: -116.908109 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -330.119861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.119861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746212 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -97.927 Base-Backbone interact. energy: -1.194 local terms energy: -111.154289 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -293.408044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.408044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.035889 (E_RNA) where: Base-Base interactions energy: -192.263 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.324 local terms energy: -101.449416 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -454.306228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.306228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.444963 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -129.072 Base-Backbone interact. energy: 0.069 local terms energy: -133.203185 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -467.562674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.795140 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -135.442 Base-Backbone interact. energy: 1.128 local terms energy: -155.015872 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -408.058522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.689239 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -120.041 Base-Backbone interact. energy: 0.379 local terms energy: -133.902133 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -402.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.352880 (E_RNA) where: Base-Base interactions energy: -274.929 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.594 local terms energy: -126.829667 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -366.733226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.733226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716763 (E_RNA) where: Base-Base interactions energy: -255.282 where: short stacking energy: -125.480 Base-Backbone interact. energy: 0.459 local terms energy: -116.893165 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -338.349220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011412 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.325 local terms energy: -111.365224 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 4.662 (S_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: -342.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.496357 (E_RNA) where: Base-Base interactions energy: -233.775 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.658 local terms energy: -109.063818 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -314.115216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844928 (E_RNA) where: Base-Base interactions energy: -190.336 where: short stacking energy: -89.606 Base-Backbone interact. energy: 1.961 local terms energy: -128.469679 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 2.730 (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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -309.921793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.921793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.503714 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -84.880 Base-Backbone interact. energy: -2.041 local terms energy: -95.797104 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -310.750078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.750078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.310671 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -82.624 Base-Backbone interact. energy: 0.422 local terms energy: -101.085593 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -452.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399874 (E_RNA) where: Base-Base interactions energy: -322.779 where: short stacking energy: -124.664 Base-Backbone interact. energy: -2.295 local terms energy: -127.325965 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -471.841594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.248320 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -128.910 Base-Backbone interact. energy: 2.898 local terms energy: -154.381813 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 2.407 (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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -418.140794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.140794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.777460 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -112.388 Base-Backbone interact. energy: -1.902 local terms energy: -135.172722 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -390.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695438 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -109.847 Base-Backbone interact. energy: -1.513 local terms energy: -127.136694 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 4.654 (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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -395.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.273830 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -112.659 Base-Backbone interact. energy: 1.530 local terms energy: -139.187420 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -359.176732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.712494 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -109.760 Base-Backbone interact. energy: -0.450 local terms energy: -120.589787 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -358.046713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429460 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.287 local terms energy: -126.874225 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 6.383 (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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -312.660907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.660907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646626 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -84.796 Base-Backbone interact. energy: -1.238 local terms energy: -113.050046 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -344.908812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.908812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.223028 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -99.689 Base-Backbone interact. energy: -1.081 local terms energy: -108.041327 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -285.069704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.069704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.349815 (E_RNA) where: Base-Base interactions energy: -184.551 where: short stacking energy: -84.374 Base-Backbone interact. energy: -1.208 local terms energy: -104.590109 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 5.280 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -473.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992161 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.223 local terms energy: -155.688184 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -467.380753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164473 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.401 local terms energy: -138.722829 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. 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: -452.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.975317 (E_RNA) where: Base-Base interactions energy: -319.836 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.861 local terms energy: -132.278448 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -379.112402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.112402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566264 (E_RNA) where: Base-Base interactions energy: -257.433 where: short stacking energy: -110.996 Base-Backbone interact. energy: 0.644 local terms energy: -125.777058 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -363.618037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.618037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.080818 (E_RNA) where: Base-Base interactions energy: -238.093 where: short stacking energy: -104.227 Base-Backbone interact. energy: 0.916 local terms energy: -126.903495 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -378.960301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.960301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.858834 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.486 local terms energy: -123.947000 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -362.822911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.822911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.011254 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -99.153 Base-Backbone interact. energy: -1.168 local terms energy: -122.301465 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -336.374130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.374130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.032829 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -95.256 Base-Backbone interact. energy: -1.651 local terms energy: -120.796657 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -304.730451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.730451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.041015 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -78.994 Base-Backbone interact. energy: -1.251 local terms energy: -97.795159 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -319.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544218 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -87.071 Base-Backbone interact. energy: 2.093 local terms energy: -113.691847 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 2.767 (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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -469.803842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.872002 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -120.097 Base-Backbone interact. energy: 0.876 local terms energy: -146.939035 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -459.552902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743766 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.362 local terms energy: -136.719854 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -439.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004050 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.563 local terms energy: -139.751141 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -361.330621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.330621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.893554 (E_RNA) where: Base-Base interactions energy: -224.399 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.603 local terms energy: -138.892221 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -380.978464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790691 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.125 local terms energy: -115.322795 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -356.785652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.051260 (E_RNA) where: Base-Base interactions energy: -243.427 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.643 local terms energy: -117.980650 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -16.595 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -358.246529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.504498 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.222 local terms energy: -117.202928 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -318.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.928310 (E_RNA) where: Base-Base interactions energy: -193.754 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.075 local terms energy: -132.099139 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -20.344 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -317.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952655 (E_RNA) where: Base-Base interactions energy: -209.542 where: short stacking energy: -80.316 Base-Backbone interact. energy: -1.888 local terms energy: -111.522642 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -317.068175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.068175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956027 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -88.097 Base-Backbone interact. energy: 0.096 local terms energy: -111.546794 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 1.888 (S_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: 94 Temperature: 0.900000 Total energy: -481.144413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.845048 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -123.836 Base-Backbone interact. energy: 5.020 local terms energy: -138.179031 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -447.515099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.515099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.840842 (E_RNA) where: Base-Base interactions energy: -311.258 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.049 local terms energy: -136.533901 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -433.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.230624 (E_RNA) where: Base-Base interactions energy: -305.728 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.806 local terms energy: -133.696193 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -392.286332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.286332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673253 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -102.946 Base-Backbone interact. energy: 0.827 local terms energy: -132.634715 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -353.080574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.080574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.837088 (E_RNA) where: Base-Base interactions energy: -234.006 where: short stacking energy: -103.031 Base-Backbone interact. energy: 0.341 local terms energy: -124.171802 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 4.757 (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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -335.397440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.397440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.649618 (E_RNA) where: Base-Base interactions energy: -229.522 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.668 local terms energy: -115.458870 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -17.075 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -367.192331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.192331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.406837 (E_RNA) where: Base-Base interactions energy: -242.872 where: short stacking energy: -93.448 Base-Backbone interact. energy: -1.035 local terms energy: -123.499154 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -332.341193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.608550 (E_RNA) where: Base-Base interactions energy: -216.442 where: short stacking energy: -107.643 Base-Backbone interact. energy: -0.952 local terms energy: -117.214151 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -315.590680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.939195 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -80.396 Base-Backbone interact. energy: -1.711 local terms energy: -118.492762 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -313.523588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.523588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.758304 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -100.409 Base-Backbone interact. energy: -2.131 local terms energy: -94.385658 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -499.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927121 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.757 local terms energy: -148.271538 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 2.421 (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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -451.944191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.944191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861540 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.455 local terms energy: -134.912356 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -442.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.954331 (E_RNA) where: Base-Base interactions energy: -309.113 where: short stacking energy: -127.108 Base-Backbone interact. energy: 1.541 local terms energy: -135.382226 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -395.289881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.289881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.400626 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.426 local terms energy: -136.473654 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -385.042856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.042856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509761 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -108.960 Base-Backbone interact. energy: 0.959 local terms energy: -130.688299 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -380.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.762626 (E_RNA) where: Base-Base interactions energy: -250.197 where: short stacking energy: -113.174 Base-Backbone interact. energy: -1.240 local terms energy: -131.325499 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -340.264317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.264317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.774209 (E_RNA) where: Base-Base interactions energy: -235.377 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.505 local terms energy: -110.892213 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -360.399156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.399156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565176 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -102.433 Base-Backbone interact. energy: -1.032 local terms energy: -125.846894 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 1.166 (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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -313.200090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.520616 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.402 local terms energy: -105.077615 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -306.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.602791 (E_RNA) where: Base-Base interactions energy: -205.510 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.252 local terms energy: -103.840501 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -506.427391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.427391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203722 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -127.852 Base-Backbone interact. energy: 1.299 local terms energy: -142.909312 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -451.737075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.737075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.307464 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -124.056 Base-Backbone interact. energy: -1.576 local terms energy: -131.461226 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -451.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.911671 (E_RNA) where: Base-Base interactions energy: -309.240 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.755 local terms energy: -141.916805 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -414.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412020 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -100.952 Base-Backbone interact. energy: 1.378 local terms energy: -126.943161 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -382.250462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.250462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574475 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -111.531 Base-Backbone interact. energy: -1.144 local terms energy: -127.082180 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -357.492203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.848709 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -108.712 Base-Backbone interact. energy: 0.101 local terms energy: -134.047520 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -352.948435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.948435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.704671 (E_RNA) where: Base-Base interactions energy: -233.383 where: short stacking energy: -101.789 Base-Backbone interact. energy: 2.190 local terms energy: -122.511650 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -349.682492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.682492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.282113 (E_RNA) where: Base-Base interactions energy: -231.957 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.634 local terms energy: -122.691369 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -315.797190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879536 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -98.014 Base-Backbone interact. energy: 1.652 local terms energy: -102.881333 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -313.354624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.197598 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -86.371 Base-Backbone interact. energy: 0.405 local terms energy: -107.415731 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -510.622756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102850 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -123.653 Base-Backbone interact. energy: 0.182 local terms energy: -139.853419 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 2.480 (S_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: 97 Temperature: 0.950000 Total energy: -453.825952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.825952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.389804 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.955 local terms energy: -142.997889 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -433.422408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.188429 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.333 local terms energy: -132.067676 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. 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: -408.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.980802 (E_RNA) where: Base-Base interactions energy: -279.336 where: short stacking energy: -124.586 Base-Backbone interact. energy: 1.800 local terms energy: -131.444985 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -378.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.339183 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.536 local terms energy: -133.943772 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 4.965 (S_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: 97 Temperature: 1.150000 Total energy: -358.345511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.773469 (E_RNA) where: Base-Base interactions energy: -231.498 where: short stacking energy: -102.514 Base-Backbone interact. energy: -2.911 local terms energy: -126.363547 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -322.563053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.563053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093113 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -86.900 Base-Backbone interact. energy: 1.225 local terms energy: -109.751606 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 1.530 (S_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: 97 Temperature: 1.250000 Total energy: -336.520528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.520528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.766443 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -101.449 Base-Backbone interact. energy: -1.010 local terms energy: -108.571472 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 2.246 (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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -302.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.226876 (E_RNA) where: Base-Base interactions energy: -196.470 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.605 local terms energy: -108.151561 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -300.014601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.014601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.372773 (E_RNA) where: Base-Base interactions energy: -202.848 where: short stacking energy: -92.063 Base-Backbone interact. energy: 0.559 local terms energy: -105.083262 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 7.358 (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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -489.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209667 (E_RNA) where: Base-Base interactions energy: -353.580 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.576 local terms energy: -139.053075 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 3.751 (S_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: 98 Temperature: 0.950000 Total energy: -460.462329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.462329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.630678 (E_RNA) where: Base-Base interactions energy: -318.929 where: short stacking energy: -137.835 Base-Backbone interact. energy: 2.391 local terms energy: -144.093439 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -431.397185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.397185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.733954 (E_RNA) where: Base-Base interactions energy: -309.901 where: short stacking energy: -120.710 Base-Backbone interact. energy: 0.158 local terms energy: -121.990638 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -421.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.746964 (E_RNA) where: Base-Base interactions energy: -289.103 where: short stacking energy: -111.394 Base-Backbone interact. energy: -1.141 local terms energy: -131.502596 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -385.374512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.073932 (E_RNA) where: Base-Base interactions energy: -263.789 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.636 local terms energy: -128.648829 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -26.527 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -345.112375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.112375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407099 (E_RNA) where: Base-Base interactions energy: -233.392 where: short stacking energy: -97.715 Base-Backbone interact. energy: 0.895 local terms energy: -116.910466 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 4.295 (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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -332.643941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.136584 (E_RNA) where: Base-Base interactions energy: -219.477 where: short stacking energy: -86.409 Base-Backbone interact. energy: 0.251 local terms energy: -113.910539 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -314.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.089956 (E_RNA) where: Base-Base interactions energy: -218.451 where: short stacking energy: -90.368 Base-Backbone interact. energy: -1.194 local terms energy: -99.445118 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 4.954 (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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -290.752810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.745374 (E_RNA) where: Base-Base interactions energy: -183.265 where: short stacking energy: -74.963 Base-Backbone interact. energy: -1.425 local terms energy: -111.055732 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 4.993 (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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -288.856668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.856668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.290629 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -91.485 Base-Backbone interact. energy: 0.197 local terms energy: -82.820993 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -487.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204586 (E_RNA) where: Base-Base interactions energy: -349.891 where: short stacking energy: -128.981 Base-Backbone interact. energy: 3.607 local terms energy: -143.920203 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 2.663 (S_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: 99 Temperature: 0.950000 Total energy: -466.589414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093343 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.084 local terms energy: -148.918962 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -410.267506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.267506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.493873 (E_RNA) where: Base-Base interactions energy: -281.189 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.238 local terms energy: -130.066467 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -415.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.651462 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.692 local terms energy: -120.758048 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -365.872573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.027065 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -98.244 Base-Backbone interact. energy: 0.537 local terms energy: -131.541665 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -370.326997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.326997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.997373 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -106.732 Base-Backbone interact. energy: 0.750 local terms energy: -128.640935 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 1.670 (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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -320.671652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.262259 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -88.328 Base-Backbone interact. energy: 5.260 local terms energy: -113.141242 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -329.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.646657 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -92.483 Base-Backbone interact. energy: -0.448 local terms energy: -110.615499 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 7.153 (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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -299.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.218095 (E_RNA) where: Base-Base interactions energy: -192.699 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.742 local terms energy: -107.777221 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 2.131 (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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -321.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969109 (E_RNA) where: Base-Base interactions energy: -211.373 where: short stacking energy: -90.920 Base-Backbone interact. energy: -1.554 local terms energy: -109.042800 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -475.978057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588415 (E_RNA) where: Base-Base interactions energy: -318.628 where: short stacking energy: -136.149 Base-Backbone interact. energy: -1.808 local terms energy: -156.151518 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -484.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279741 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.862 local terms energy: -138.837382 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -414.320848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.320848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.645899 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -109.423 Base-Backbone interact. energy: -1.938 local terms energy: -123.245008 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -421.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.767844 (E_RNA) where: Base-Base interactions energy: -290.801 where: short stacking energy: -119.499 Base-Backbone interact. energy: -1.280 local terms energy: -133.686330 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -363.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.850688 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -94.548 Base-Backbone interact. energy: 0.826 local terms energy: -135.446032 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -352.642096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.642096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290207 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -111.473 Base-Backbone interact. energy: 1.175 local terms energy: -120.312231 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 6.648 (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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -346.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.645613 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -102.429 Base-Backbone interact. energy: -1.795 local terms energy: -125.843429 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -345.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.596339 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.605 local terms energy: -116.545573 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -309.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.911011 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.768 local terms energy: -103.733244 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -309.379527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.379527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.139996 (E_RNA) where: Base-Base interactions energy: -198.740 where: short stacking energy: -90.050 Base-Backbone interact. energy: 0.298 local terms energy: -113.697525 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 2.760 (S_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: 101 Temperature: 0.900000 Total energy: -452.317789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.317789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.763292 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.704 local terms energy: -159.222264 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -474.441907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.896508 (E_RNA) where: Base-Base interactions energy: -334.626 where: short stacking energy: -127.379 Base-Backbone interact. energy: 1.621 local terms energy: -143.892128 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -418.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.365019 (E_RNA) where: Base-Base interactions energy: -285.814 where: short stacking energy: -104.583 Base-Backbone interact. energy: -3.299 local terms energy: -130.251925 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -414.012635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.958500 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -106.572 Base-Backbone interact. energy: -1.733 local terms energy: -130.046590 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 4.946 (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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -378.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.628168 (E_RNA) where: Base-Base interactions energy: -248.058 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.493 local terms energy: -131.077821 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -369.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409184 (E_RNA) where: Base-Base interactions energy: -250.145 where: short stacking energy: -111.421 Base-Backbone interact. energy: -1.170 local terms energy: -127.094261 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.226 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -337.616967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.616967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.329815 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -99.652 Base-Backbone interact. energy: 0.191 local terms energy: -119.558103 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 4.713 (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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -330.084207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681644 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -91.505 Base-Backbone interact. energy: -1.277 local terms energy: -129.199071 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 6.597 (S_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: 101 Temperature: 1.300000 Total energy: -311.355332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.948022 (E_RNA) where: Base-Base interactions energy: -233.382 where: short stacking energy: -96.809 Base-Backbone interact. energy: 5.145 local terms energy: -83.710228 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -281.286466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.286466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989499 (E_RNA) where: Base-Base interactions energy: -185.168 where: short stacking energy: -80.403 Base-Backbone interact. energy: -1.081 local terms energy: -98.740993 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -486.551374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.470069 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -130.462 Base-Backbone interact. energy: -1.038 local terms energy: -140.085312 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -442.200497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.200497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.561176 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -129.091 Base-Backbone interact. energy: 1.918 local terms energy: -139.989777 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -425.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724047 (E_RNA) where: Base-Base interactions energy: -294.402 where: short stacking energy: -129.803 Base-Backbone interact. energy: -1.623 local terms energy: -134.698378 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -409.666151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323898 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.456 local terms energy: -117.202314 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -372.364361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.364361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.645712 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.848 local terms energy: -129.045826 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -23.405 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -374.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.480359 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -113.052 Base-Backbone interact. energy: 0.815 local terms energy: -125.408405 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 3.253 (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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -337.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.304674 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -101.163 Base-Backbone interact. energy: -2.187 local terms energy: -115.836193 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 7.989 (S_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: 102 Temperature: 1.250000 Total energy: -328.331209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.331209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.145994 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.654 local terms energy: -117.770243 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 4.815 (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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -301.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.983705 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -82.503 Base-Backbone interact. energy: -1.243 local terms energy: -107.624783 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 7.041 (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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -299.365297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.365297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115030 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -83.776 Base-Backbone interact. energy: -1.033 local terms energy: -100.091539 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -491.995960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619128 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -126.104 Base-Backbone interact. energy: -1.793 local terms energy: -138.162219 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -468.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554895 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.935 local terms energy: -137.406725 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -423.673127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.673127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.339400 (E_RNA) where: Base-Base interactions energy: -291.782 where: short stacking energy: -121.686 Base-Backbone interact. energy: -1.693 local terms energy: -135.863595 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 5.666 (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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -411.638591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.638591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.279494 (E_RNA) where: Base-Base interactions energy: -272.726 where: short stacking energy: -110.164 Base-Backbone interact. energy: 0.320 local terms energy: -139.873434 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -388.802398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.802398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.906414 (E_RNA) where: Base-Base interactions energy: -269.435 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.357 local terms energy: -123.114800 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -362.556481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692838 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -102.700 Base-Backbone interact. energy: -1.402 local terms energy: -120.285554 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -335.399089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.399089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187799 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -97.545 Base-Backbone interact. energy: -1.421 local terms energy: -107.723514 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -303.331630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.331630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.176276 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.780 local terms energy: -121.836123 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -313.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.965649 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -89.832 Base-Backbone interact. energy: -0.386 local terms energy: -127.111398 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 7.712 (S_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: 103 Temperature: 1.350000 Total energy: -296.500519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.500519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.674118 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -82.945 Base-Backbone interact. energy: -0.350 local terms energy: -101.254630 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -483.881809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.881809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396783 (E_RNA) where: Base-Base interactions energy: -347.291 where: short stacking energy: -151.550 Base-Backbone interact. energy: 0.023 local terms energy: -137.128414 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -500.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422876 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -120.225 Base-Backbone interact. energy: 1.316 local terms energy: -141.487398 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -413.497844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.497844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.256037 (E_RNA) where: Base-Base interactions energy: -279.587 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.042 local terms energy: -134.626417 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -424.671392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.257470 (E_RNA) where: Base-Base interactions energy: -298.845 where: short stacking energy: -125.548 Base-Backbone interact. energy: -0.748 local terms energy: -130.664235 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 5.586 (S_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: 104 Temperature: 1.100000 Total energy: -375.566140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.566140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232181 (E_RNA) where: Base-Base interactions energy: -233.090 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.389 local terms energy: -148.753188 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 6.666 (S_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: 104 Temperature: 1.150000 Total energy: -363.136428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.136428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.641347 (E_RNA) where: Base-Base interactions energy: -242.059 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.860 local terms energy: -122.722128 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -341.931913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.931913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.488849 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.690 local terms energy: -122.556427 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 1.557 (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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -312.919247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.650597 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -88.251 Base-Backbone interact. energy: 0.039 local terms energy: -96.182717 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 1.731 (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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -319.219975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.219975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.982371 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -95.512 Base-Backbone interact. energy: -1.561 local terms energy: -121.465243 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 5.762 (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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -291.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.594264 (E_RNA) where: Base-Base interactions energy: -190.150 where: short stacking energy: -70.053 Base-Backbone interact. energy: 0.935 local terms energy: -104.379198 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -476.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154294 (E_RNA) where: Base-Base interactions energy: -337.792 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.114 local terms energy: -139.476427 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -495.418829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.545515 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.896 local terms energy: -141.023488 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 2.127 (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: 105 Temperature: 1.000000 Total energy: -421.745540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.079371 (E_RNA) where: Base-Base interactions energy: -288.744 where: short stacking energy: -114.944 Base-Backbone interact. energy: 0.411 local terms energy: -133.746446 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -432.497671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.497671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847416 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -128.593 Base-Backbone interact. energy: -2.233 local terms energy: -130.643229 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 6.350 (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: 105 Temperature: 1.100000 Total energy: -369.405330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629660 (E_RNA) where: Base-Base interactions energy: -249.500 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.951 local terms energy: -126.178458 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -348.870224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.870224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.241878 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -98.757 Base-Backbone interact. energy: -1.044 local terms energy: -122.227681 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 7.372 (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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -318.553126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.553126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.722915 (E_RNA) where: Base-Base interactions energy: -222.102 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.983 local terms energy: -98.637627 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -321.863228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.863228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.300471 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -90.558 Base-Backbone interact. energy: 1.728 local terms energy: -118.612246 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -309.804649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.804649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.930261 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -82.294 Base-Backbone interact. energy: -1.691 local terms energy: -107.304056 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -277.701412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.701412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.075815 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -75.866 Base-Backbone interact. energy: 0.217 local terms energy: -105.027874 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -495.677254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.235782 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.755 local terms energy: -134.602880 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 1.559 (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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -473.102877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.626780 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.858 local terms energy: -136.770672 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -446.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.218092 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -132.533 Base-Backbone interact. energy: 1.749 local terms energy: -128.925585 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 7.127 (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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -409.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.290637 (E_RNA) where: Base-Base interactions energy: -301.437 where: short stacking energy: -112.793 Base-Backbone interact. energy: 1.009 local terms energy: -109.862088 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -380.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.496430 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -123.797 Base-Backbone interact. energy: -1.231 local terms energy: -129.477402 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -327.135592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.603891 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -83.611 Base-Backbone interact. energy: 1.074 local terms energy: -119.099912 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -355.126237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082248 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -106.357 Base-Backbone interact. energy: -1.612 local terms energy: -106.974740 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -296.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.626427 (E_RNA) where: Base-Base interactions energy: -195.617 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.717 local terms energy: -109.292319 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -12.880 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -314.781588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.781588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.794183 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.192 local terms energy: -104.257414 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -272.273733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.957861 (E_RNA) where: Base-Base interactions energy: -172.574 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.417 local terms energy: -103.966536 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -499.045281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487982 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -117.239 Base-Backbone interact. energy: 1.890 local terms energy: -136.528239 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 1.443 (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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -461.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.992166 (E_RNA) where: Base-Base interactions energy: -337.462 where: short stacking energy: -140.407 Base-Backbone interact. energy: 3.821 local terms energy: -130.350958 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -452.052644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.052644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.602195 (E_RNA) where: Base-Base interactions energy: -317.030 where: short stacking energy: -125.703 Base-Backbone interact. energy: -3.776 local terms energy: -134.796324 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -383.841588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.841588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.386299 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.055 local terms energy: -123.143889 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -394.054552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923266 (E_RNA) where: Base-Base interactions energy: -268.441 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.603 local terms energy: -132.878777 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 7.869 (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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -387.140534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.140534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140455 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -113.474 Base-Backbone interact. energy: -1.355 local terms energy: -133.861708 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -326.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.318143 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.641 local terms energy: -120.166414 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -324.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.085281 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.091 local terms energy: -121.119662 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -284.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.767976 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -71.100 Base-Backbone interact. energy: 0.870 local terms energy: -101.496545 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 1.265 (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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -302.318695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.318695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146497 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.977 local terms energy: -98.614609 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -17.069 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -480.997458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099169 (E_RNA) where: Base-Base interactions energy: -336.246 where: short stacking energy: -125.440 Base-Backbone interact. energy: 1.760 local terms energy: -148.612815 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -490.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141839 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -107.315 Base-Backbone interact. energy: -1.792 local terms energy: -141.589216 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -445.110476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.110476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.769757 (E_RNA) where: Base-Base interactions energy: -314.540 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.083 local terms energy: -131.147008 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -399.478620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.727660 (E_RNA) where: Base-Base interactions energy: -266.444 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.224 local terms energy: -133.059465 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -383.606315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.606315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.976023 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.130 local terms energy: -119.312335 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -341.558050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.574694 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -98.130 Base-Backbone interact. energy: -0.798 local terms energy: -126.822678 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -331.661191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585137 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -87.408 Base-Backbone interact. energy: -1.397 local terms energy: -127.517550 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -20.117 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -315.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.480676 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.683 local terms energy: -109.435001 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -321.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102812 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.650 local terms energy: -115.553755 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -297.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.562457 (E_RNA) where: Base-Base interactions energy: -199.790 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.608 local terms energy: -102.164201 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 5.190 (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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -482.005247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.005247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.294369 (E_RNA) where: Base-Base interactions energy: -341.946 where: short stacking energy: -132.907 Base-Backbone interact. energy: 1.116 local terms energy: -143.465300 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -497.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.374847 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.309 local terms energy: -144.248910 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -426.344214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.344214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.175015 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.527 local terms energy: -134.729707 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -412.716744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.716744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995630 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -111.731 Base-Backbone interact. energy: -1.361 local terms energy: -142.674522 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -386.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.583869 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.987 local terms energy: -121.173899 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -362.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.821433 (E_RNA) where: Base-Base interactions energy: -256.134 where: short stacking energy: -104.900 Base-Backbone interact. energy: -1.886 local terms energy: -109.801017 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -344.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.463022 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -103.069 Base-Backbone interact. energy: 1.615 local terms energy: -119.607884 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -22.313 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -332.515219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.515219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305332 (E_RNA) where: Base-Base interactions energy: -216.256 where: short stacking energy: -87.370 Base-Backbone interact. energy: -3.203 local terms energy: -116.846982 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 3.790 (S_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: 109 Temperature: 1.300000 Total energy: -330.456922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.456922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494322 (E_RNA) where: Base-Base interactions energy: -222.208 where: short stacking energy: -89.655 Base-Backbone interact. energy: -1.250 local terms energy: -113.036180 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -304.816539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.816539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748314 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.976 local terms energy: -100.942162 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 2.932 (S_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: 110 Temperature: 0.900000 Total energy: -489.490938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272683 (E_RNA) where: Base-Base interactions energy: -346.991 where: short stacking energy: -132.139 Base-Backbone interact. energy: -1.124 local terms energy: -144.158262 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 2.782 (S_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: -468.747951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.747951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.446317 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -121.152 Base-Backbone interact. energy: -1.833 local terms energy: -139.917604 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -436.778478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.778478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.076643 (E_RNA) where: Base-Base interactions energy: -310.561 where: short stacking energy: -124.012 Base-Backbone interact. energy: 0.100 local terms energy: -131.615740 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -402.871487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.871487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361692 (E_RNA) where: Base-Base interactions energy: -270.344 where: short stacking energy: -99.253 Base-Backbone interact. energy: -1.164 local terms energy: -131.852923 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -372.038162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861848 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -111.959 Base-Backbone interact. energy: 2.329 local terms energy: -127.280933 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. 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: -365.127952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.127952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423546 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.809 local terms energy: -140.083254 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -341.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.098509 (E_RNA) where: Base-Base interactions energy: -215.888 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.232 local terms energy: -131.978123 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -326.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.850825 (E_RNA) where: Base-Base interactions energy: -207.400 where: short stacking energy: -97.752 Base-Backbone interact. energy: 0.582 local terms energy: -123.033384 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -303.003345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969156 (E_RNA) where: Base-Base interactions energy: -193.774 where: short stacking energy: -73.226 Base-Backbone interact. energy: -0.033 local terms energy: -111.162860 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 1.966 (S_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: 110 Temperature: 1.350000 Total energy: -304.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.766196 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -81.179 Base-Backbone interact. energy: -1.953 local terms energy: -117.039446 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 4.512 (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: 111 Temperature: 0.900000 Total energy: -486.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.376447 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.567 local terms energy: -145.665080 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 2.633 (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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -473.690094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.690094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638060 (E_RNA) where: Base-Base interactions energy: -325.550 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.818 local terms energy: -149.270127 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -427.630308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.630308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.900124 (E_RNA) where: Base-Base interactions energy: -296.706 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.386 local terms energy: -136.807977 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -388.832921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796656 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.296 local terms energy: -137.565962 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -370.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632493 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.535 local terms energy: -125.532532 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -357.243183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.103744 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.543 local terms energy: -130.220494 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 8.861 (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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -353.482323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.482323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925720 (E_RNA) where: Base-Base interactions energy: -238.122 where: short stacking energy: -113.637 Base-Backbone interact. energy: -2.790 local terms energy: -116.013451 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 3.443 (S_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: -319.765735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578846 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.096 local terms energy: -109.410097 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -287.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621368 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -71.836 Base-Backbone interact. energy: -1.441 local terms energy: -101.718792 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -290.095846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.095846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.003368 (E_RNA) where: Base-Base interactions energy: -187.053 where: short stacking energy: -78.070 Base-Backbone interact. energy: -1.099 local terms energy: -102.852023 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -488.814993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.814993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915794 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -129.069 Base-Backbone interact. energy: -1.099 local terms energy: -146.377499 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -483.768782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336123 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -122.376 Base-Backbone interact. energy: -2.411 local terms energy: -141.191103 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -426.468796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.468796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.582784 (E_RNA) where: Base-Base interactions energy: -292.050 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.423 local terms energy: -135.109303 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -384.225169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.225169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.698869 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -116.666 Base-Backbone interact. energy: 1.717 local terms energy: -124.631016 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 1.474 (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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -397.011810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.700319 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -127.316 Base-Backbone interact. energy: -1.814 local terms energy: -136.820116 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -351.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041801 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.688 local terms energy: -124.379585 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -361.914349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.914349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.871951 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -99.397 Base-Backbone interact. energy: 0.843 local terms energy: -111.801487 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 5.958 (S_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: 112 Temperature: 1.250000 Total energy: -307.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.341752 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -98.152 Base-Backbone interact. energy: 3.282 local terms energy: -111.445094 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -19.098 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -293.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.958387 (E_RNA) where: Base-Base interactions energy: -193.996 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.895 local terms energy: -100.066670 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -300.096875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.096875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.757565 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.928 local terms energy: -112.957882 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 3.661 (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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -494.807652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.442446 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.381 local terms energy: -141.411307 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -478.388581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.388581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075078 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -123.784 Base-Backbone interact. energy: -1.220 local terms energy: -140.271385 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -436.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.248429 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -125.003 Base-Backbone interact. energy: 0.074 local terms energy: -135.917756 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. 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: -394.905259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.317973 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -116.939 Base-Backbone interact. energy: 6.079 local terms energy: -149.875307 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -368.358461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.358461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548107 (E_RNA) where: Base-Base interactions energy: -245.977 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.343 local terms energy: -127.228675 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -376.091769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.091769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683194 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.276 local terms energy: -133.547490 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -33.896 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -341.855820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.855820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900826 (E_RNA) where: Base-Base interactions energy: -231.611 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.455 local terms energy: -111.834963 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 2.045 (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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -320.894811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.894811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.475468 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.356 local terms energy: -112.193062 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -304.515399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.515399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.235800 (E_RNA) where: Base-Base interactions energy: -217.418 where: short stacking energy: -85.972 Base-Backbone interact. energy: 0.398 local terms energy: -97.215859 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -17.279 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -293.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394180 (E_RNA) where: Base-Base interactions energy: -184.660 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.869 local terms energy: -113.864762 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -489.029333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308232 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -123.743 Base-Backbone interact. energy: -1.098 local terms energy: -136.209887 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -491.780166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847092 (E_RNA) where: Base-Base interactions energy: -345.828 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.354 local terms energy: -147.665323 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -445.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845626 (E_RNA) where: Base-Base interactions energy: -305.022 where: short stacking energy: -131.011 Base-Backbone interact. energy: -1.035 local terms energy: -141.789496 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. 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: -408.984424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.984424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.636304 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.662 local terms energy: -134.575830 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -354.246419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.246419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515452 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.749 local terms energy: -128.356218 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -364.120264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.120264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173267 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -118.373 Base-Backbone interact. energy: -1.266 local terms energy: -131.423158 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -332.030699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198584 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -96.342 Base-Backbone interact. energy: -1.109 local terms energy: -129.129496 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 4.168 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -333.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121753 (E_RNA) where: Base-Base interactions energy: -237.201 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.785 local terms energy: -97.135304 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 1.942 (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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -305.700754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.700754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107839 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -79.413 Base-Backbone interact. energy: -1.404 local terms energy: -111.574450 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 4.407 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -312.811165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.811165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.402994 (E_RNA) where: Base-Base interactions energy: -206.831 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.605 local terms energy: -110.967291 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -491.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777007 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -122.126 Base-Backbone interact. energy: 1.984 local terms energy: -146.073634 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 3.311 (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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -484.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.843679 (E_RNA) where: Base-Base interactions energy: -349.214 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.630 local terms energy: -137.000049 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 2.689 (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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -444.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337838 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.846 local terms energy: -138.530714 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -415.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.351200 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -119.902 Base-Backbone interact. energy: 0.278 local terms energy: -131.443356 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -381.796524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999653 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -111.267 Base-Backbone interact. energy: -1.751 local terms energy: -130.162328 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -365.650307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.019342 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.099 local terms energy: -117.609871 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -337.265088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.265088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.337382 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -97.663 Base-Backbone interact. energy: 1.118 local terms energy: -121.070052 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -305.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.069104 (E_RNA) where: Base-Base interactions energy: -196.407 where: short stacking energy: -82.543 Base-Backbone interact. energy: 0.084 local terms energy: -112.745456 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -324.590035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216164 (E_RNA) where: Base-Base interactions energy: -200.630 where: short stacking energy: -83.945 Base-Backbone interact. energy: -0.989 local terms energy: -129.597126 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 6.626 (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: 115 Temperature: 1.350000 Total energy: -302.664947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.664947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.647606 (E_RNA) where: Base-Base interactions energy: -196.106 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.601 local terms energy: -113.941042 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 7.983 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -490.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941849 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -129.111 Base-Backbone interact. energy: 1.066 local terms energy: -150.302267 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -483.916971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611896 (E_RNA) where: Base-Base interactions energy: -350.347 where: short stacking energy: -115.944 Base-Backbone interact. energy: 2.483 local terms energy: -138.747905 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 2.695 (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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -430.698265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.698265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.125662 (E_RNA) where: Base-Base interactions energy: -300.084 where: short stacking energy: -117.176 Base-Backbone interact. energy: 0.396 local terms energy: -137.437972 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 6.427 (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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -388.993833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.993833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721119 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.711 local terms energy: -145.205911 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 1.727 (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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -400.024092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.024092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.401845 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -120.457 Base-Backbone interact. energy: -1.017 local terms energy: -144.545577 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -360.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814930 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -101.226 Base-Backbone interact. energy: -1.112 local terms energy: -111.062696 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 4.604 (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: 116 Temperature: 1.200000 Total energy: -340.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.836660 (E_RNA) where: Base-Base interactions energy: -212.120 where: short stacking energy: -100.191 Base-Backbone interact. energy: -1.072 local terms energy: -129.644342 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -320.513077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.513077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.081925 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.136 local terms energy: -115.133954 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -313.212189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.405698 (E_RNA) where: Base-Base interactions energy: -209.221 where: short stacking energy: -91.383 Base-Backbone interact. energy: 0.258 local terms energy: -110.442658 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 6.194 (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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -306.580618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758205 (E_RNA) where: Base-Base interactions energy: -193.048 where: short stacking energy: -82.286 Base-Backbone interact. energy: -1.205 local terms energy: -117.504799 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 5.178 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -478.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.242059 (E_RNA) where: Base-Base interactions energy: -328.483 where: short stacking energy: -126.649 Base-Backbone interact. energy: 0.753 local terms energy: -152.512719 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -480.252404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.252404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.350769 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.710 local terms energy: -136.930899 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -412.933784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.933784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.397119 (E_RNA) where: Base-Base interactions energy: -275.392 where: short stacking energy: -123.342 Base-Backbone interact. energy: 0.263 local terms energy: -139.268621 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -393.294208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.294208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444270 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -116.877 Base-Backbone interact. energy: -1.868 local terms energy: -132.925545 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -375.290431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.290431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373921 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -102.716 Base-Backbone interact. energy: -1.046 local terms energy: -128.599287 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -369.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921111 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.853 local terms energy: -121.985985 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -359.377664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.862701 (E_RNA) where: Base-Base interactions energy: -248.239 where: short stacking energy: -97.860 Base-Backbone interact. energy: 0.283 local terms energy: -119.907134 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -17.228 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -326.437072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.223629 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.528 local terms energy: -110.084280 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -298.711537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.711537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.617356 (E_RNA) where: Base-Base interactions energy: -192.050 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.679 local terms energy: -112.889210 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 6.906 (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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -297.148246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140095 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -63.542 Base-Backbone interact. energy: -1.697 local terms energy: -114.021128 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -501.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363618 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -129.833 Base-Backbone interact. energy: 1.565 local terms energy: -133.080448 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 2.733 (S_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: -463.347176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105478 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -129.385 Base-Backbone interact. energy: -1.284 local terms energy: -143.599073 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -407.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818084 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.572 local terms energy: -137.696621 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -410.745450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.745450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.571865 (E_RNA) where: Base-Base interactions energy: -273.488 where: short stacking energy: -124.217 Base-Backbone interact. energy: -1.434 local terms energy: -142.650024 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. 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: -403.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.918031 (E_RNA) where: Base-Base interactions energy: -279.258 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.476 local terms energy: -126.183554 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -354.523264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.523264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.929091 (E_RNA) where: Base-Base interactions energy: -235.401 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.700 local terms energy: -119.827869 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -370.320981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926682 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.498 local terms energy: -115.602220 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -352.963111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.963111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.960683 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -94.030 Base-Backbone interact. energy: -1.928 local terms energy: -123.381457 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -320.893682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.893682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.409848 (E_RNA) where: Base-Base interactions energy: -224.884 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.250 local terms energy: -96.275841 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -288.019890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.009857 (E_RNA) where: Base-Base interactions energy: -191.282 where: short stacking energy: -76.930 Base-Backbone interact. energy: 0.009 local terms energy: -97.736618 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -499.101924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358117 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.470 local terms energy: -128.425974 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -420.433981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.433981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.921292 (E_RNA) where: Base-Base interactions energy: -290.019 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.586 local terms energy: -132.316212 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -468.550891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.550891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.037307 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.888 local terms energy: -144.691955 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -433.021834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.021834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.703425 (E_RNA) where: Base-Base interactions energy: -300.414 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.407 local terms energy: -134.882659 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 2.682 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -371.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.729618 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -106.806 Base-Backbone interact. energy: 0.457 local terms energy: -131.814635 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -377.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422477 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -108.276 Base-Backbone interact. energy: -1.281 local terms energy: -125.121368 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 8.810 (S_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: 119 Temperature: 1.200000 Total energy: -343.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536559 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -100.403 Base-Backbone interact. energy: 0.997 local terms energy: -119.582937 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -340.936001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.936001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.106432 (E_RNA) where: Base-Base interactions energy: -209.067 where: short stacking energy: -87.325 Base-Backbone interact. energy: 2.224 local terms energy: -135.262764 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -318.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.933856 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -91.467 Base-Backbone interact. energy: 5.117 local terms energy: -115.556073 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 1.558 (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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -305.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.479941 (E_RNA) where: Base-Base interactions energy: -208.999 where: short stacking energy: -73.392 Base-Backbone interact. energy: 1.759 local terms energy: -112.239906 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -482.887842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.401677 (E_RNA) where: Base-Base interactions energy: -337.649 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.700 local terms energy: -147.052307 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 2.514 (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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -428.248485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.296197 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -121.499 Base-Backbone interact. energy: -1.289 local terms energy: -134.466784 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -469.400467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.721552 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.105 local terms energy: -135.139482 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -434.249141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.249141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.971685 (E_RNA) where: Base-Base interactions energy: -306.369 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.541 local terms energy: -130.143728 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -391.362020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.362020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.411519 (E_RNA) where: Base-Base interactions energy: -266.253 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.941 local terms energy: -126.216794 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -371.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.992487 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -107.974 Base-Backbone interact. energy: 2.095 local terms energy: -119.485892 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -366.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840545 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -103.337 Base-Backbone interact. energy: -1.653 local terms energy: -137.952538 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -332.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.686802 (E_RNA) where: Base-Base interactions energy: -212.466 where: short stacking energy: -98.005 Base-Backbone interact. energy: -1.654 local terms energy: -121.566712 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -314.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910627 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.381 local terms energy: -112.156975 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -14.251 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -302.437099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.437099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.425988 (E_RNA) where: Base-Base interactions energy: -200.375 where: short stacking energy: -86.364 Base-Backbone interact. energy: 0.287 local terms energy: -103.338136 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -489.338164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.338164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496710 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.558 local terms energy: -139.010223 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -466.489352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.489352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.428393 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -130.997 Base-Backbone interact. energy: 1.490 local terms energy: -148.884104 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 2.939 (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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -431.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.697438 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -127.462 Base-Backbone interact. energy: 0.005 local terms energy: -143.870233 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 3.395 (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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -423.581338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.581338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.209986 (E_RNA) where: Base-Base interactions energy: -288.476 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.164 local terms energy: -135.570136 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -400.902398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.902398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.103015 (E_RNA) where: Base-Base interactions energy: -282.934 where: short stacking energy: -114.670 Base-Backbone interact. energy: 0.790 local terms energy: -124.959282 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -342.160763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.160763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211374 (E_RNA) where: Base-Base interactions energy: -228.054 where: short stacking energy: -98.144 Base-Backbone interact. energy: -1.680 local terms energy: -117.476888 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -349.331169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.261366 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.551 local terms energy: -115.136963 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -310.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415108 (E_RNA) where: Base-Base interactions energy: -196.467 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.720 local terms energy: -117.228052 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -328.532573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.532573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.937545 (E_RNA) where: Base-Base interactions energy: -208.109 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.449 local terms energy: -126.379262 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 6.405 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -295.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.882120 (E_RNA) where: Base-Base interactions energy: -186.904 where: short stacking energy: -79.291 Base-Backbone interact. energy: 2.809 local terms energy: -112.786948 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -477.675652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.675652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.077298 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -139.685 Base-Backbone interact. energy: -3.124 local terms energy: -145.418573 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 2.402 (S_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: 122 Temperature: 0.950000 Total energy: -493.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.411270 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.310 local terms energy: -149.781705 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -422.375368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.375368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.955957 (E_RNA) where: Base-Base interactions energy: -280.474 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.792 local terms energy: -141.689933 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -390.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.595237 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -114.412 Base-Backbone interact. energy: -1.131 local terms energy: -126.876404 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 4.793 (S_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: -406.564027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.564027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.982625 (E_RNA) where: Base-Base interactions energy: -283.421 where: short stacking energy: -117.729 Base-Backbone interact. energy: -1.170 local terms energy: -126.391840 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 4.419 (S_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: 122 Temperature: 1.150000 Total energy: -354.976237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115954 (E_RNA) where: Base-Base interactions energy: -230.835 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.804 local terms energy: -129.477430 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -349.590308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.980196 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -105.318 Base-Backbone interact. energy: -1.386 local terms energy: -106.101298 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 7.390 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -321.873807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.654869 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -96.585 Base-Backbone interact. energy: 1.243 local terms energy: -114.841855 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 6.781 (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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -323.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.079554 (E_RNA) where: Base-Base interactions energy: -208.543 where: short stacking energy: -86.821 Base-Backbone interact. energy: 3.758 local terms energy: -119.294317 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -293.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631200 (E_RNA) where: Base-Base interactions energy: -187.336 where: short stacking energy: -81.248 Base-Backbone interact. energy: 2.766 local terms energy: -114.061310 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 5.373 (S_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: -491.036777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.036777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673501 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -139.661 Base-Backbone interact. energy: 3.033 local terms energy: -154.124108 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.637 (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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -483.372683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830821 (E_RNA) where: Base-Base interactions energy: -353.889 where: short stacking energy: -125.235 Base-Backbone interact. energy: 0.822 local terms energy: -132.763348 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -430.267187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.267187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.533763 (E_RNA) where: Base-Base interactions energy: -284.890 where: short stacking energy: -124.897 Base-Backbone interact. energy: -1.676 local terms energy: -143.968403 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -403.882543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.882543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.155682 (E_RNA) where: Base-Base interactions energy: -288.969 where: short stacking energy: -119.264 Base-Backbone interact. energy: 0.460 local terms energy: -119.647318 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 4.273 (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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -363.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.905543 (E_RNA) where: Base-Base interactions energy: -240.622 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.467 local terms energy: -124.817299 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -349.653912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.653912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.955727 (E_RNA) where: Base-Base interactions energy: -232.471 where: short stacking energy: -108.665 Base-Backbone interact. energy: -1.055 local terms energy: -120.429462 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -329.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.061137 (E_RNA) where: Base-Base interactions energy: -215.394 where: short stacking energy: -92.030 Base-Backbone interact. energy: -1.398 local terms energy: -118.268800 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -313.791392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.791392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.187850 (E_RNA) where: Base-Base interactions energy: -214.911 where: short stacking energy: -86.938 Base-Backbone interact. energy: 0.051 local terms energy: -100.327883 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -317.970673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.224813 (E_RNA) where: Base-Base interactions energy: -205.361 where: short stacking energy: -80.452 Base-Backbone interact. energy: 0.329 local terms energy: -115.192923 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -307.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.200454 (E_RNA) where: Base-Base interactions energy: -210.857 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.532 local terms energy: -97.811460 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -474.463473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.463473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665120 (E_RNA) where: Base-Base interactions energy: -327.798 where: short stacking energy: -134.331 Base-Backbone interact. energy: -1.855 local terms energy: -147.012007 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 2.202 (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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -481.396661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.995416 (E_RNA) where: Base-Base interactions energy: -347.939 where: short stacking energy: -119.123 Base-Backbone interact. energy: 0.944 local terms energy: -137.000787 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 2.599 (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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -426.489967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.489967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.551644 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -122.621 Base-Backbone interact. energy: 0.649 local terms energy: -133.359652 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -405.359593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.359593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.975666 (E_RNA) where: Base-Base interactions energy: -275.569 where: short stacking energy: -115.719 Base-Backbone interact. energy: 0.958 local terms energy: -135.364320 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 4.616 (S_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: -352.182131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.182131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.529529 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -104.953 Base-Backbone interact. energy: 1.112 local terms energy: -131.327985 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -357.675681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.675681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616142 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -104.449 Base-Backbone interact. energy: -1.124 local terms energy: -133.403510 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -25.174 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -339.220795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.620692 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.958 local terms energy: -121.198625 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -335.242757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571624 (E_RNA) where: Base-Base interactions energy: -212.751 where: short stacking energy: -99.420 Base-Backbone interact. energy: 1.931 local terms energy: -125.752194 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -325.933718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.239091 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.754 local terms energy: -107.257089 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 3.305 (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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -306.749274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.117417 (E_RNA) where: Base-Base interactions energy: -196.435 where: short stacking energy: -86.762 Base-Backbone interact. energy: -1.628 local terms energy: -109.054520 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -481.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823724 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -119.423 Base-Backbone interact. energy: 0.309 local terms energy: -139.004223 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -493.450848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.574598 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.302 local terms energy: -141.397042 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -399.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.784675 (E_RNA) where: Base-Base interactions energy: -261.905 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.596 local terms energy: -137.284242 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -398.559475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254216 (E_RNA) where: Base-Base interactions energy: -278.873 where: short stacking energy: -121.563 Base-Backbone interact. energy: -1.331 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 7.695 (S_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: -355.655062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.655062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.155259 (E_RNA) where: Base-Base interactions energy: -226.669 where: short stacking energy: -99.336 Base-Backbone interact. energy: 0.411 local terms energy: -132.897691 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 3.500 (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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -358.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.238073 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.921 local terms energy: -116.290703 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. 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: -342.520785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.520785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.274281 (E_RNA) where: Base-Base interactions energy: -222.255 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.287 local terms energy: -126.731720 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 6.753 (S_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: 125 Temperature: 1.250000 Total energy: -308.393341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962915 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.813 local terms energy: -107.577394 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -336.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132825 (E_RNA) where: Base-Base interactions energy: -230.705 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.106 local terms energy: -106.322573 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -300.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.642150 (E_RNA) where: Base-Base interactions energy: -182.902 where: short stacking energy: -78.226 Base-Backbone interact. energy: 2.646 local terms energy: -122.386192 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -510.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078101 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -136.021 Base-Backbone interact. energy: 0.508 local terms energy: -143.795638 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 2.673 (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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -481.840641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.840641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986977 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -135.853 Base-Backbone interact. energy: 0.078 local terms energy: -153.555860 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 2.146 (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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -399.255710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.255710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.053548 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.100 local terms energy: -139.711185 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 7.798 (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: 126 Temperature: 1.050000 Total energy: -411.151446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.151446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302577 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -116.330 Base-Backbone interact. energy: 0.441 local terms energy: -137.002794 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -333.168759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.550148 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -99.461 Base-Backbone interact. energy: -1.118 local terms energy: -100.240171 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -374.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767191 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -112.227 Base-Backbone interact. energy: 0.277 local terms energy: -138.914602 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 3.314 (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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -349.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.581986 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.927 local terms energy: -115.693497 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 3.864 (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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -323.166334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.166334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153218 (E_RNA) where: Base-Base interactions energy: -220.086 where: short stacking energy: -77.197 Base-Backbone interact. energy: 2.743 local terms energy: -106.810363 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -288.586773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.586773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.785877 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -78.901 Base-Backbone interact. energy: 0.444 local terms energy: -92.197953 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 3.199 (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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -321.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.442201 (E_RNA) where: Base-Base interactions energy: -193.351 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.394 local terms energy: -127.697596 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -507.161593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545627 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -129.048 Base-Backbone interact. energy: -1.049 local terms energy: -133.614568 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -476.628069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239475 (E_RNA) where: Base-Base interactions energy: -337.664 where: short stacking energy: -125.194 Base-Backbone interact. energy: -0.749 local terms energy: -140.827144 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 2.611 (S_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: 127 Temperature: 1.000000 Total energy: -405.905830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.789380 (E_RNA) where: Base-Base interactions energy: -269.238 where: short stacking energy: -109.327 Base-Backbone interact. energy: 2.450 local terms energy: -140.001672 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -399.910780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.637929 (E_RNA) where: Base-Base interactions energy: -274.014 where: short stacking energy: -110.893 Base-Backbone interact. energy: 2.406 local terms energy: -129.030509 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -378.549844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.549844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974601 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -104.256 Base-Backbone interact. energy: -1.556 local terms energy: -133.204937 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 2.425 (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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -357.160828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485536 (E_RNA) where: Base-Base interactions energy: -232.798 where: short stacking energy: -108.370 Base-Backbone interact. energy: 1.763 local terms energy: -128.451036 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -341.388562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.809489 (E_RNA) where: Base-Base interactions energy: -219.420 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.749 local terms energy: -123.641227 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -316.464282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.464282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.314534 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -84.275 Base-Backbone interact. energy: -1.474 local terms energy: -108.635042 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -303.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.078035 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -83.094 Base-Backbone interact. energy: -1.524 local terms energy: -110.565514 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -305.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.575849 (E_RNA) where: Base-Base interactions energy: -192.010 where: short stacking energy: -79.298 Base-Backbone interact. energy: 2.334 local terms energy: -119.899684 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -480.830788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299762 (E_RNA) where: Base-Base interactions energy: -343.154 where: short stacking energy: -134.388 Base-Backbone interact. energy: 1.765 local terms energy: -141.910317 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -486.182326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.182326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.804933 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.294 local terms energy: -132.567756 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 3.623 (S_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: 128 Temperature: 1.000000 Total energy: -416.742517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.742517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.041055 (E_RNA) where: Base-Base interactions energy: -286.726 where: short stacking energy: -123.753 Base-Backbone interact. energy: 4.528 local terms energy: -134.842832 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -390.575405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.575405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146435 (E_RNA) where: Base-Base interactions energy: -277.503 where: short stacking energy: -110.967 Base-Backbone interact. energy: 2.601 local terms energy: -116.245096 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -393.441247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.441247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432521 (E_RNA) where: Base-Base interactions energy: -274.736 where: short stacking energy: -107.104 Base-Backbone interact. energy: 4.589 local terms energy: -124.286427 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.991 (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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -367.523292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.425800 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.464 local terms energy: -132.947305 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -336.728217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.701934 (E_RNA) where: Base-Base interactions energy: -215.962 where: short stacking energy: -95.723 Base-Backbone interact. energy: 1.733 local terms energy: -127.473583 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 4.974 (S_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: -335.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.771637 (E_RNA) where: Base-Base interactions energy: -229.878 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.855 local terms energy: -108.039137 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -302.907100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.907100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613945 (E_RNA) where: Base-Base interactions energy: -209.195 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.086 local terms energy: -101.332440 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -311.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304840 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -78.688 Base-Backbone interact. energy: -1.429 local terms energy: -119.065651 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -485.692951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974370 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -132.546 Base-Backbone interact. energy: 4.687 local terms energy: -143.586132 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -494.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683365 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -125.962 Base-Backbone interact. energy: 0.651 local terms energy: -136.988202 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 2.461 (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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -439.821699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684259 (E_RNA) where: Base-Base interactions energy: -301.000 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.174 local terms energy: -139.510411 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -383.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.642857 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -108.106 Base-Backbone interact. energy: -1.236 local terms energy: -119.666690 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -411.029771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.029771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.100009 (E_RNA) where: Base-Base interactions energy: -285.116 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.509 local terms energy: -127.474256 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -350.580587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.580587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.709333 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -106.719 Base-Backbone interact. energy: 0.708 local terms energy: -118.494457 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 5.129 (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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -328.425422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.425422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.994319 (E_RNA) where: Base-Base interactions energy: -207.937 where: short stacking energy: -86.352 Base-Backbone interact. energy: -1.282 local terms energy: -119.775161 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -327.056350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.436930 (E_RNA) where: Base-Base interactions energy: -212.840 where: short stacking energy: -103.376 Base-Backbone interact. energy: 0.331 local terms energy: -122.927509 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -18.092 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -310.954788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645565 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -98.261 Base-Backbone interact. energy: -1.781 local terms energy: -100.176373 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 6.691 (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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -285.731750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.731750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.159276 (E_RNA) where: Base-Base interactions energy: -199.326 where: short stacking energy: -80.895 Base-Backbone interact. energy: -2.310 local terms energy: -84.523309 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -505.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.392845 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -135.997 Base-Backbone interact. energy: -1.112 local terms energy: -144.538248 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -488.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.304673 (E_RNA) where: Base-Base interactions energy: -351.399 where: short stacking energy: -142.296 Base-Backbone interact. energy: 1.370 local terms energy: -140.275190 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 2.252 (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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -406.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.316255 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.936 local terms energy: -149.565964 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -410.491089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.491089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.810409 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -111.137 Base-Backbone interact. energy: -1.028 local terms energy: -128.329515 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -385.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940749 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -95.492 Base-Backbone interact. energy: -1.504 local terms energy: -114.007708 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -355.767720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448358 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.914 local terms energy: -123.324542 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -351.812618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.812618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.028145 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -110.331 Base-Backbone interact. energy: -1.127 local terms energy: -130.384582 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 2.216 (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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -337.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.154088 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -98.074 Base-Backbone interact. energy: -1.327 local terms energy: -111.230938 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.982 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -319.761280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.761280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.115958 (E_RNA) where: Base-Base interactions energy: -212.714 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.692 local terms energy: -106.710343 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -279.297654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.297654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.047535 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -71.016 Base-Backbone interact. energy: -0.934 local terms energy: -101.330043 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -502.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593152 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -137.976 Base-Backbone interact. energy: 0.195 local terms energy: -144.364473 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -486.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884778 (E_RNA) where: Base-Base interactions energy: -344.932 where: short stacking energy: -135.530 Base-Backbone interact. energy: 1.286 local terms energy: -145.239317 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -417.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.710898 (E_RNA) where: Base-Base interactions energy: -276.358 where: short stacking energy: -106.090 Base-Backbone interact. energy: -1.586 local terms energy: -141.767341 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 2.594 (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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -393.639556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.639556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905137 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -111.087 Base-Backbone interact. energy: -1.086 local terms energy: -143.566362 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -360.787066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.787066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432090 (E_RNA) where: Base-Base interactions energy: -231.326 where: short stacking energy: -88.953 Base-Backbone interact. energy: -1.254 local terms energy: -128.851719 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -358.490089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.490089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.642906 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -98.137 Base-Backbone interact. energy: 0.546 local terms energy: -127.492358 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -330.949329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.367898 (E_RNA) where: Base-Base interactions energy: -220.777 where: short stacking energy: -97.650 Base-Backbone interact. energy: 2.542 local terms energy: -119.132252 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -328.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.822340 (E_RNA) where: Base-Base interactions energy: -222.566 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.111 local terms energy: -109.145223 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -304.172134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.172134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.560886 (E_RNA) where: Base-Base interactions energy: -200.254 where: short stacking energy: -76.687 Base-Backbone interact. energy: -1.310 local terms energy: -106.996902 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 4.389 (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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -293.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.657422 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.347 local terms energy: -111.525920 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -509.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.913719 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.286 local terms energy: -142.842373 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -492.020950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901776 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -132.351 Base-Backbone interact. energy: -1.087 local terms energy: -140.039896 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 1.881 (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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -404.774568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.774568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.663792 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.720 local terms energy: -138.502656 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -377.095057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.259526 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -104.843 Base-Backbone interact. energy: -2.176 local terms energy: -120.874608 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -374.433356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420972 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -106.883 Base-Backbone interact. energy: 2.256 local terms energy: -127.550138 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -344.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.743255 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -100.354 Base-Backbone interact. energy: 0.589 local terms energy: -122.278550 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -322.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.198150 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -77.634 Base-Backbone interact. energy: 4.183 local terms energy: -123.924394 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -307.251428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.251428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041790 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.650 local terms energy: -113.563509 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -283.492921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.492921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.947044 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.792 local terms energy: -104.472740 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -303.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.975893 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -79.485 Base-Backbone interact. energy: -1.090 local terms energy: -110.112897 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 2.461 (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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -496.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.670688 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -123.384 Base-Backbone interact. energy: 0.288 local terms energy: -145.247052 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -496.578492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.259671 (E_RNA) where: Base-Base interactions energy: -346.260 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.021 local terms energy: -152.978160 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 2.681 (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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -409.653570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.248216 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.819 local terms energy: -135.894432 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -401.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099043 (E_RNA) where: Base-Base interactions energy: -276.348 where: short stacking energy: -111.886 Base-Backbone interact. energy: -1.283 local terms energy: -127.468708 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -382.087665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.087665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.635267 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -100.036 Base-Backbone interact. energy: -2.082 local terms energy: -130.202302 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -347.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.820058 (E_RNA) where: Base-Base interactions energy: -231.617 where: short stacking energy: -100.401 Base-Backbone interact. energy: -1.905 local terms energy: -120.298172 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -340.687026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901535 (E_RNA) where: Base-Base interactions energy: -219.806 where: short stacking energy: -108.535 Base-Backbone interact. energy: -1.203 local terms energy: -124.892215 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -317.474736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298626 (E_RNA) where: Base-Base interactions energy: -209.076 where: short stacking energy: -96.481 Base-Backbone interact. energy: -1.438 local terms energy: -112.784565 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -301.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080508 (E_RNA) where: Base-Base interactions energy: -196.231 where: short stacking energy: -86.186 Base-Backbone interact. energy: -0.171 local terms energy: -111.678751 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -297.273955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.851064 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -67.567 Base-Backbone interact. energy: -1.024 local terms energy: -109.252384 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 2.577 (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: 134 Temperature: 0.900000 Total energy: -496.524041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382682 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.043 local terms energy: -144.146383 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -483.461621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.926885 (E_RNA) where: Base-Base interactions energy: -337.021 where: short stacking energy: -128.125 Base-Backbone interact. energy: -1.285 local terms energy: -147.621386 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -422.433174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.396910 (E_RNA) where: Base-Base interactions energy: -290.580 where: short stacking energy: -117.818 Base-Backbone interact. energy: -1.876 local terms energy: -131.941189 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 1.964 (S_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: 134 Temperature: 1.050000 Total energy: -382.811358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.912201 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -116.498 Base-Backbone interact. energy: -1.757 local terms energy: -126.053681 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 4.101 (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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -369.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809542 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -107.857 Base-Backbone interact. energy: 2.168 local terms energy: -120.574306 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -343.079527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.412105 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.954 local terms energy: -108.550318 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -341.816770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.816770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.111059 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.562 local terms energy: -117.381690 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -324.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.392790 (E_RNA) where: Base-Base interactions energy: -214.834 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.449 local terms energy: -111.109643 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -301.400491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409865 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -86.395 Base-Backbone interact. energy: -1.165 local terms energy: -92.185792 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -290.249997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.249997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.611983 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.741 local terms energy: -103.870491 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 6.362 (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: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -497.186414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488226 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -130.968 Base-Backbone interact. energy: 0.979 local terms energy: -149.013487 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 2.302 (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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -486.897383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.897383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045256 (E_RNA) where: Base-Base interactions energy: -346.253 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.465 local terms energy: -142.327373 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -434.069606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.069606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.802151 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.893 local terms energy: -144.516461 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -364.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259462 (E_RNA) where: Base-Base interactions energy: -244.292 where: short stacking energy: -107.942 Base-Backbone interact. energy: -2.303 local terms energy: -123.664723 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -377.601637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.601637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957038 (E_RNA) where: Base-Base interactions energy: -234.881 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.154 local terms energy: -142.921757 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -354.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.179498 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -96.651 Base-Backbone interact. energy: -1.211 local terms energy: -119.661394 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -351.037857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.319585 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -93.868 Base-Backbone interact. energy: -1.304 local terms energy: -118.386805 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -315.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.890643 (E_RNA) where: Base-Base interactions energy: -213.911 where: short stacking energy: -85.865 Base-Backbone interact. energy: 0.862 local terms energy: -108.841897 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 6.205 (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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -313.858013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.858013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.232842 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -92.694 Base-Backbone interact. energy: -0.827 local terms energy: -110.099449 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 6.375 (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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -307.523224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.523224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026564 (E_RNA) where: Base-Base interactions energy: -204.157 where: short stacking energy: -76.997 Base-Backbone interact. energy: 0.019 local terms energy: -104.888448 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -489.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586190 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.646 local terms energy: -134.246832 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 2.743 (S_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: -470.678315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456389 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -122.745 Base-Backbone interact. energy: -1.636 local terms energy: -128.147452 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -430.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.804738 (E_RNA) where: Base-Base interactions energy: -299.151 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.714 local terms energy: -131.939742 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -386.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.828300 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -114.106 Base-Backbone interact. energy: 6.315 local terms energy: -120.488572 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -379.608931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.051694 (E_RNA) where: Base-Base interactions energy: -268.100 where: short stacking energy: -109.926 Base-Backbone interact. energy: 3.042 local terms energy: -114.993786 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -361.305662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.305662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.121327 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -96.168 Base-Backbone interact. energy: 0.237 local terms energy: -115.116462 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -335.447412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.447412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.872626 (E_RNA) where: Base-Base interactions energy: -232.180 where: short stacking energy: -101.415 Base-Backbone interact. energy: -1.293 local terms energy: -108.399769 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -311.774587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.736377 (E_RNA) where: Base-Base interactions energy: -212.643 where: short stacking energy: -98.070 Base-Backbone interact. energy: 1.492 local terms energy: -108.585321 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -305.238929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.238929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.004571 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.462 local terms energy: -103.772582 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 4.766 (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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -289.028150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.877990 (E_RNA) where: Base-Base interactions energy: -190.198 where: short stacking energy: -78.402 Base-Backbone interact. energy: 4.159 local terms energy: -109.839532 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 6.850 (S_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: 137 Temperature: 0.900000 Total energy: -508.421775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.421775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959062 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.009 local terms energy: -149.233971 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -464.416853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.514103 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.899 local terms energy: -127.533128 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -421.901147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.901147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.607540 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -115.661 Base-Backbone interact. energy: 0.134 local terms energy: -134.507474 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -382.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943588 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -114.179 Base-Backbone interact. energy: 0.353 local terms energy: -134.541683 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -380.088266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.456250 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.701 local terms energy: -123.024577 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -332.295711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.295711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880321 (E_RNA) where: Base-Base interactions energy: -208.483 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.741 local terms energy: -123.655851 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -357.995409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955958 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.525 local terms energy: -121.406170 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 11.961 (S_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: 137 Temperature: 1.250000 Total energy: -324.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.607735 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -107.428 Base-Backbone interact. energy: 0.248 local terms energy: -112.408571 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -19.021 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -337.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.415872 (E_RNA) where: Base-Base interactions energy: -216.756 where: short stacking energy: -92.125 Base-Backbone interact. energy: -1.582 local terms energy: -122.078284 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -305.893237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737997 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -86.588 Base-Backbone interact. energy: 1.010 local terms energy: -110.403824 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 1.845 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -511.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474984 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.863 local terms energy: -147.412479 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -467.548840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.548840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.560455 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.791 local terms energy: -133.940133 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -382.911570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.690249 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.181 local terms energy: -140.587323 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 4.779 (S_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: 138 Temperature: 1.050000 Total energy: -402.299420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.299420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.609803 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -120.002 Base-Backbone interact. energy: 2.403 local terms energy: -132.759089 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -384.181459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.181459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.478356 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -104.027 Base-Backbone interact. energy: -1.623 local terms energy: -130.616408 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -368.953600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.953600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396672 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -104.652 Base-Backbone interact. energy: -2.280 local terms energy: -111.924386 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -327.084627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.084627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.191891 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -94.310 Base-Backbone interact. energy: 2.664 local terms energy: -112.661204 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -325.232243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094007 (E_RNA) where: Base-Base interactions energy: -219.278 where: short stacking energy: -91.300 Base-Backbone interact. energy: 1.694 local terms energy: -108.509829 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -302.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.292775 (E_RNA) where: Base-Base interactions energy: -188.659 where: short stacking energy: -79.136 Base-Backbone interact. energy: -1.505 local terms energy: -115.128309 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -299.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.006607 (E_RNA) where: Base-Base interactions energy: -207.720 where: short stacking energy: -76.907 Base-Backbone interact. energy: 3.200 local terms energy: -99.486235 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 4.564 (S_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: 139 Temperature: 0.900000 Total energy: -504.926385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.545883 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -136.628 Base-Backbone interact. energy: -2.140 local terms energy: -149.893585 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -493.323927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915216 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -125.862 Base-Backbone interact. energy: 0.558 local terms energy: -145.672079 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -387.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.758562 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -107.272 Base-Backbone interact. energy: -1.021 local terms energy: -139.449213 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 8.155 (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: 139 Temperature: 1.050000 Total energy: -403.658248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.658248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317009 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.916 local terms energy: -148.419227 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 4.659 (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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -357.033265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.033265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.071368 (E_RNA) where: Base-Base interactions energy: -235.198 where: short stacking energy: -101.875 Base-Backbone interact. energy: 0.375 local terms energy: -122.248047 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -370.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360140 (E_RNA) where: Base-Base interactions energy: -241.497 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.260 local terms energy: -131.603217 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -366.086185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.086185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.256868 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.717 local terms energy: -134.171360 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 6.171 (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: 139 Temperature: 1.250000 Total energy: -322.162149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.162149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990585 (E_RNA) where: Base-Base interactions energy: -204.648 where: short stacking energy: -90.304 Base-Backbone interact. energy: -1.325 local terms energy: -119.017982 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -307.597594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.597594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084804 (E_RNA) where: Base-Base interactions energy: -210.610 where: short stacking energy: -92.480 Base-Backbone interact. energy: -1.465 local terms energy: -100.009940 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 4.487 (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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -295.418370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.418370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.768867 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -79.239 Base-Backbone interact. energy: -1.004 local terms energy: -105.185990 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -505.490276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972515 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -131.845 Base-Backbone interact. energy: -2.195 local terms energy: -151.705449 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 2.482 (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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -475.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426245 (E_RNA) where: Base-Base interactions energy: -336.404 where: short stacking energy: -127.012 Base-Backbone interact. energy: -1.958 local terms energy: -137.064622 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -421.858290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.858290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.766567 (E_RNA) where: Base-Base interactions energy: -278.117 where: short stacking energy: -116.776 Base-Backbone interact. energy: -1.064 local terms energy: -145.585301 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 2.908 (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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -382.757930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.587984 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.912 local terms energy: -135.094696 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 7.830 (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: 140 Temperature: 1.100000 Total energy: -353.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.549485 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.402 local terms energy: -118.905793 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -349.786826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.786826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046925 (E_RNA) where: Base-Base interactions energy: -222.190 where: short stacking energy: -96.473 Base-Backbone interact. energy: 0.156 local terms energy: -128.012439 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -351.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643871 (E_RNA) where: Base-Base interactions energy: -236.076 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.856 local terms energy: -116.712001 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -327.339573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.339573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.982702 (E_RNA) where: Base-Base interactions energy: -217.923 where: short stacking energy: -93.328 Base-Backbone interact. energy: -2.689 local terms energy: -118.371168 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -322.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.236404 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -88.355 Base-Backbone interact. energy: 0.445 local terms energy: -98.838124 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 1.158 (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: 140 Temperature: 1.350000 Total energy: -296.374211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.374211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.476984 (E_RNA) where: Base-Base interactions energy: -205.632 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.530 local terms energy: -93.315036 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 3.103 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -496.918556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.918556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468244 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -130.303 Base-Backbone interact. energy: 0.480 local terms energy: -151.669321 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.550 (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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -424.849521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.849521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.816904 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.545 local terms energy: -138.263803 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 1.967 (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: 141 Temperature: 1.000000 Total energy: -457.698199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.939806 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -117.507 Base-Backbone interact. energy: 1.796 local terms energy: -143.419982 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -405.495773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.495773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.072769 (E_RNA) where: Base-Base interactions energy: -272.712 where: short stacking energy: -118.372 Base-Backbone interact. energy: -1.964 local terms energy: -135.396747 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -387.572904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.572904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986526 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -111.473 Base-Backbone interact. energy: 2.906 local terms energy: -128.114433 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -353.005155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.005155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.480165 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -95.813 Base-Backbone interact. energy: -1.272 local terms energy: -108.311628 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -340.170644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.170644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.457195 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -88.020 Base-Backbone interact. energy: 0.131 local terms energy: -109.688709 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -331.127311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317136 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.701 local terms energy: -115.427214 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 6.190 (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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -318.636200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.636200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115851 (E_RNA) where: Base-Base interactions energy: -209.351 where: short stacking energy: -88.453 Base-Backbone interact. energy: 0.085 local terms energy: -109.849370 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -303.852011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.852011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.356363 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -81.992 Base-Backbone interact. energy: 3.352 local terms energy: -110.359566 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -509.933719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.933719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.185078 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -147.022 Base-Backbone interact. energy: -2.018 local terms energy: -144.228710 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 3.251 (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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -443.059752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.059752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.311722 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -131.000 Base-Backbone interact. energy: -2.287 local terms energy: -148.028784 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 3.252 (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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -475.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415672 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.848 local terms energy: -138.128347 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -394.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.126917 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -125.301 Base-Backbone interact. energy: 1.037 local terms energy: -134.426310 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -396.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.732113 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -115.317 Base-Backbone interact. energy: -1.119 local terms energy: -135.149630 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -378.207067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.665342 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.339 local terms energy: -126.031585 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -318.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519871 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -75.671 Base-Backbone interact. energy: 0.424 local terms energy: -118.062188 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -331.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239108 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.080 local terms energy: -108.365139 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -309.176571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.786060 (E_RNA) where: Base-Base interactions energy: -197.059 where: short stacking energy: -88.777 Base-Backbone interact. energy: 1.745 local terms energy: -116.472630 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 2.609 (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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -307.375565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.375565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.387422 (E_RNA) where: Base-Base interactions energy: -212.773 where: short stacking energy: -85.693 Base-Backbone interact. energy: -1.416 local terms energy: -97.198602 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -514.164504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765737 (E_RNA) where: Base-Base interactions energy: -363.100 where: short stacking energy: -141.179 Base-Backbone interact. energy: 1.947 local terms energy: -155.612399 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 2.601 (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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -475.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.702638 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.747 local terms energy: -135.217172 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -400.669082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.730251 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -111.099 Base-Backbone interact. energy: -1.187 local terms energy: -134.733239 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -400.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.212623 (E_RNA) where: Base-Base interactions energy: -261.926 where: short stacking energy: -121.908 Base-Backbone interact. energy: -1.555 local terms energy: -140.731427 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -382.532982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.532982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651801 (E_RNA) where: Base-Base interactions energy: -255.229 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.148 local terms energy: -131.273970 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -341.321136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.542039 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -89.740 Base-Backbone interact. energy: 0.197 local terms energy: -114.689819 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 2.221 (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: 143 Temperature: 1.200000 Total energy: -335.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.426783 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -95.166 Base-Backbone interact. energy: 2.399 local terms energy: -130.280559 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -321.424333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.633052 (E_RNA) where: Base-Base interactions energy: -212.132 where: short stacking energy: -79.724 Base-Backbone interact. energy: 0.689 local terms energy: -112.190308 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -300.873546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.873546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.034677 (E_RNA) where: Base-Base interactions energy: -190.664 where: short stacking energy: -82.175 Base-Backbone interact. energy: -1.862 local terms energy: -113.509215 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 5.161 (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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -306.431940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.431940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.787675 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.367 local terms energy: -108.561983 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -494.471249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.887485 (E_RNA) where: Base-Base interactions energy: -348.419 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.682 local terms energy: -147.787099 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 2.416 (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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -456.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735743 (E_RNA) where: Base-Base interactions energy: -319.160 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.821 local terms energy: -136.754601 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -432.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.946617 (E_RNA) where: Base-Base interactions energy: -294.758 where: short stacking energy: -127.025 Base-Backbone interact. energy: -1.367 local terms energy: -138.821603 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -412.123984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.419780 (E_RNA) where: Base-Base interactions energy: -290.921 where: short stacking energy: -111.658 Base-Backbone interact. energy: -1.177 local terms energy: -121.321832 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -360.771305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156412 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -100.738 Base-Backbone interact. energy: 2.776 local terms energy: -120.988515 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 3.385 (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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -375.574444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.574444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.831944 (E_RNA) where: Base-Base interactions energy: -261.458 where: short stacking energy: -103.211 Base-Backbone interact. energy: 3.336 local terms energy: -121.710452 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 4.258 (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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -344.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.750834 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.627 local terms energy: -127.550867 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -316.781312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.354211 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.251 local terms energy: -105.159154 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -301.468346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.468346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.087247 (E_RNA) where: Base-Base interactions energy: -203.765 where: short stacking energy: -75.903 Base-Backbone interact. energy: 0.471 local terms energy: -103.792970 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -320.275366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.275366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102576 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.119 local terms energy: -113.777234 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -498.904242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881513 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.582 local terms energy: -148.997132 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 2.977 (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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -462.035725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.514684 (E_RNA) where: Base-Base interactions energy: -324.752 where: short stacking energy: -130.710 Base-Backbone interact. energy: 0.325 local terms energy: -138.088034 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -439.180264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.180264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.690647 (E_RNA) where: Base-Base interactions energy: -296.791 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.730 local terms energy: -148.169890 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -416.735298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.735298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636406 (E_RNA) where: Base-Base interactions energy: -280.296 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.997 local terms energy: -137.343584 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -380.862006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.862006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297495 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -116.556 Base-Backbone interact. energy: 0.058 local terms energy: -134.377033 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 4.435 (S_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: 145 Temperature: 1.150000 Total energy: -380.177148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.177148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120941 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -99.843 Base-Backbone interact. energy: 0.098 local terms energy: -148.850283 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -336.058565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.058565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312731 (E_RNA) where: Base-Base interactions energy: -228.176 where: short stacking energy: -92.176 Base-Backbone interact. energy: -1.166 local terms energy: -107.971114 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 1.254 (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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -326.866014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.772018 (E_RNA) where: Base-Base interactions energy: -214.972 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.389 local terms energy: -114.411640 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -303.765842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.897351 (E_RNA) where: Base-Base interactions energy: -197.074 where: short stacking energy: -64.363 Base-Backbone interact. energy: -2.366 local terms energy: -104.457233 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -305.544274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.718953 (E_RNA) where: Base-Base interactions energy: -203.680 where: short stacking energy: -90.464 Base-Backbone interact. energy: -1.127 local terms energy: -105.912397 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -480.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.040202 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -128.839 Base-Backbone interact. energy: -1.845 local terms energy: -134.271898 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 1.520 (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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -471.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105975 (E_RNA) where: Base-Base interactions energy: -330.924 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.767 local terms energy: -140.415036 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -440.682086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.606404 (E_RNA) where: Base-Base interactions energy: -309.143 where: short stacking energy: -139.757 Base-Backbone interact. energy: -1.592 local terms energy: -135.871528 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 5.924 (S_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: -396.457307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164607 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -102.144 Base-Backbone interact. energy: -1.724 local terms energy: -132.118336 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 3.707 (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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -387.378224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.378224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.782360 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -106.032 Base-Backbone interact. energy: 1.960 local terms energy: -128.678203 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -351.704886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.704886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.938834 (E_RNA) where: Base-Base interactions energy: -227.924 where: short stacking energy: -102.031 Base-Backbone interact. energy: -3.043 local terms energy: -121.971974 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -348.099533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.099533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.760569 (E_RNA) where: Base-Base interactions energy: -218.576 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.752 local terms energy: -130.432487 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -309.127389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.127389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833690 (E_RNA) where: Base-Base interactions energy: -195.940 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.371 local terms energy: -117.522805 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -297.080965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.080965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.588707 (E_RNA) where: Base-Base interactions energy: -199.018 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.846 local terms energy: -107.724274 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -311.079825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.409136 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -82.425 Base-Backbone interact. energy: -1.261 local terms energy: -100.301629 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -490.098584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248983 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.598 local terms energy: -141.160771 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -477.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.390130 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -122.898 Base-Backbone interact. energy: 0.353 local terms energy: -142.299631 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -432.991207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.991207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.421440 (E_RNA) where: Base-Base interactions energy: -284.836 where: short stacking energy: -114.922 Base-Backbone interact. energy: -1.885 local terms energy: -149.700319 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 3.430 (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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -407.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732146 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -140.506 Base-Backbone interact. energy: 2.791 local terms energy: -129.367131 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -384.422633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.422633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929505 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.673 local terms energy: -125.068262 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -365.789456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.789456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721386 (E_RNA) where: Base-Base interactions energy: -237.197 where: short stacking energy: -108.361 Base-Backbone interact. energy: 0.059 local terms energy: -134.582841 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 5.932 (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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -338.481658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.148263 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -91.822 Base-Backbone interact. energy: 0.822 local terms energy: -124.739323 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 3.667 (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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -333.010074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.010074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.661409 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.443 local terms energy: -122.886014 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -25.946 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -316.532980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.532980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789032 (E_RNA) where: Base-Base interactions energy: -206.090 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.662 local terms energy: -111.036928 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 1.256 (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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -283.140518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.140518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887703 (E_RNA) where: Base-Base interactions energy: -175.460 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.584 local terms energy: -109.844172 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 2.747 (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: 148 Temperature: 0.900000 Total energy: -492.507583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484097 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -127.564 Base-Backbone interact. energy: 1.293 local terms energy: -134.950660 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 2.977 (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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -465.135493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587824 (E_RNA) where: Base-Base interactions energy: -325.168 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.866 local terms energy: -139.554261 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -441.198189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.240132 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -124.187 Base-Backbone interact. energy: -1.427 local terms energy: -143.163222 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 2.042 (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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -379.175548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.175548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194816 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -114.348 Base-Backbone interact. energy: 3.463 local terms energy: -139.815629 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -373.902527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.902527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.050113 (E_RNA) where: Base-Base interactions energy: -250.077 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.981 local terms energy: -126.991872 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 4.148 (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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -386.885696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.885696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.795951 (E_RNA) where: Base-Base interactions energy: -258.401 where: short stacking energy: -101.212 Base-Backbone interact. energy: -1.454 local terms energy: -132.940823 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 5.910 (S_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: 148 Temperature: 1.200000 Total energy: -334.006564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.006564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.639990 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.938 local terms energy: -110.379636 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -335.683308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.024208 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -100.996 Base-Backbone interact. energy: -1.295 local terms energy: -120.930596 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -302.506141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.506141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.718299 (E_RNA) where: Base-Base interactions energy: -193.552 where: short stacking energy: -83.712 Base-Backbone interact. energy: -1.417 local terms energy: -110.749711 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -282.430424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.023126 (E_RNA) where: Base-Base interactions energy: -191.140 where: short stacking energy: -76.425 Base-Backbone interact. energy: -1.042 local terms energy: -90.841310 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -507.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.617742 (E_RNA) where: Base-Base interactions energy: -359.143 where: short stacking energy: -131.792 Base-Backbone interact. energy: 1.907 local terms energy: -152.382581 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -451.926437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.393795 (E_RNA) where: Base-Base interactions energy: -323.713 where: short stacking energy: -129.391 Base-Backbone interact. energy: 5.322 local terms energy: -138.002613 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 4.467 (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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -463.017146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.286743 (E_RNA) where: Base-Base interactions energy: -335.374 where: short stacking energy: -121.348 Base-Backbone interact. energy: -2.074 local terms energy: -125.838736 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -403.151469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.542362 (E_RNA) where: Base-Base interactions energy: -265.317 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.651 local terms energy: -144.574621 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 7.391 (S_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: 149 Temperature: 1.100000 Total energy: -370.757918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.725787 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -104.660 Base-Backbone interact. energy: -1.043 local terms energy: -117.684201 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -20.468 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -336.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.821876 (E_RNA) where: Base-Base interactions energy: -222.502 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.247 local terms energy: -116.073245 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 1.969 (S_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: 149 Temperature: 1.200000 Total energy: -338.500292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.500292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687333 (E_RNA) where: Base-Base interactions energy: -220.781 where: short stacking energy: -92.409 Base-Backbone interact. energy: -1.171 local terms energy: -118.735244 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -350.475421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.140826 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -110.976 Base-Backbone interact. energy: 0.503 local terms energy: -106.350706 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -309.872271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.872271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.513048 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -74.760 Base-Backbone interact. energy: -1.727 local terms energy: -118.475341 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -283.641468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.641468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.219173 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.902 local terms energy: -91.608848 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -502.818652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543869 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -133.849 Base-Backbone interact. energy: 0.001 local terms energy: -147.795187 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -467.010219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.010219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.440347 (E_RNA) where: Base-Base interactions energy: -329.425 where: short stacking energy: -144.672 Base-Backbone interact. energy: 0.649 local terms energy: -142.664422 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 4.430 (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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -463.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.974176 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -130.472 Base-Backbone interact. energy: 1.880 local terms energy: -140.132198 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -416.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.425610 (E_RNA) where: Base-Base interactions energy: -294.930 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.845 local terms energy: -126.651147 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 5.542 (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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -363.030533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.030533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.905845 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.285 local terms energy: -117.045679 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 11.875 (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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -327.306797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.306797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.396214 (E_RNA) where: Base-Base interactions energy: -219.990 where: short stacking energy: -85.392 Base-Backbone interact. energy: -2.302 local terms energy: -107.104395 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 2.089 (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: 150 Temperature: 1.200000 Total energy: -346.994910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475694 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.997 local terms energy: -126.033546 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -339.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.196574 (E_RNA) where: Base-Base interactions energy: -224.658 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.477 local terms energy: -121.061184 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 7.192 (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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -302.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.084048 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.371 local terms energy: -99.184122 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -281.422486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.422486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208299 (E_RNA) where: Base-Base interactions energy: -186.740 where: short stacking energy: -72.615 Base-Backbone interact. energy: -1.280 local terms energy: -96.187672 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 2.786 (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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -499.749930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908525 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -139.285 Base-Backbone interact. energy: -1.625 local terms energy: -151.211512 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -451.712404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.712404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.401012 (E_RNA) where: Base-Base interactions energy: -315.940 where: short stacking energy: -126.336 Base-Backbone interact. energy: 2.704 local terms energy: -139.165085 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -426.313734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.313734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.030033 (E_RNA) where: Base-Base interactions energy: -285.537 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.008 local terms energy: -145.484957 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 4.716 (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: 151 Temperature: 1.050000 Total energy: -372.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792557 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.159 local terms energy: -129.868022 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -26.560 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -371.591184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.591184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.669952 (E_RNA) where: Base-Base interactions energy: -235.295 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.470 local terms energy: -143.905301 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -35.994 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -352.603350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.603350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.812952 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -99.204 Base-Backbone interact. energy: -0.304 local terms energy: -109.985411 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -333.623577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.623577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.187814 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -89.773 Base-Backbone interact. energy: 0.469 local terms energy: -119.032868 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -308.917219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.917219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.206868 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.830 local terms energy: -115.585188 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -292.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.231587 (E_RNA) where: Base-Base interactions energy: -179.244 where: short stacking energy: -76.766 Base-Backbone interact. energy: -1.547 local terms energy: -115.440525 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -289.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.504465 (E_RNA) where: Base-Base interactions energy: -189.198 where: short stacking energy: -85.938 Base-Backbone interact. energy: 5.020 local terms energy: -108.326801 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 2.717 (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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -487.512636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.065189 (E_RNA) where: Base-Base interactions energy: -337.667 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.857 local terms energy: -151.540948 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 2.553 (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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -454.794698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084472 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.136 local terms energy: -141.676269 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -435.971566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.222518 (E_RNA) where: Base-Base interactions energy: -297.177 where: short stacking energy: -126.547 Base-Backbone interact. energy: -1.234 local terms energy: -144.812262 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 7.251 (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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -390.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.102992 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -108.302 Base-Backbone interact. energy: -2.061 local terms energy: -133.232962 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -363.458386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.730665 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.703 local terms energy: -130.455272 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 4.272 (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: 152 Temperature: 1.150000 Total energy: -363.587391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.587391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.951247 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -107.129 Base-Backbone interact. energy: 0.813 local terms energy: -129.638179 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -325.959958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.959958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.068024 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.792 local terms energy: -106.546266 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -334.411390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.411390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612096 (E_RNA) where: Base-Base interactions energy: -213.963 where: short stacking energy: -100.836 Base-Backbone interact. energy: 1.617 local terms energy: -124.266966 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -299.965120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.965120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.874684 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.126 local terms energy: -116.487975 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -288.313830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.313830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.390212 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.126 local terms energy: -97.942576 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 3.076 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -485.989503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.989503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.613928 (E_RNA) where: Base-Base interactions energy: -338.328 where: short stacking energy: -141.419 Base-Backbone interact. energy: 1.602 local terms energy: -150.888122 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -427.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.372404 (E_RNA) where: Base-Base interactions energy: -296.578 where: short stacking energy: -124.156 Base-Backbone interact. energy: -0.524 local terms energy: -136.270012 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 5.697 (S_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: -435.872174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.872174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.990689 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.822 local terms energy: -132.631994 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -396.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.555115 (E_RNA) where: Base-Base interactions energy: -273.281 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.329 local terms energy: -123.944445 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -380.778519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.778519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582906 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.412 local terms energy: -123.545763 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -358.410606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558703 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.794 local terms energy: -127.336854 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 2.148 (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: 153 Temperature: 1.200000 Total energy: -346.386967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.386967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.061117 (E_RNA) where: Base-Base interactions energy: -232.933 where: short stacking energy: -104.917 Base-Backbone interact. energy: -1.029 local terms energy: -118.099008 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -326.437203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139862 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -101.699 Base-Backbone interact. energy: -1.470 local terms energy: -109.825041 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -321.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.239424 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -89.085 Base-Backbone interact. energy: -1.709 local terms energy: -116.725150 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -297.360822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.360822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351300 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -86.989 Base-Backbone interact. energy: 3.012 local terms energy: -90.587953 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 4.990 (S_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: -471.530219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724476 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -118.150 Base-Backbone interact. energy: 1.955 local terms energy: -134.017747 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -420.992215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.992215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.918399 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -126.454 Base-Backbone interact. energy: 0.585 local terms energy: -131.584892 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 4.926 (S_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: 154 Temperature: 1.000000 Total energy: -439.722431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.722431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032425 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -116.641 Base-Backbone interact. energy: 0.321 local terms energy: -129.664078 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -401.656977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.656977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.885884 (E_RNA) where: Base-Base interactions energy: -274.936 where: short stacking energy: -115.405 Base-Backbone interact. energy: -1.973 local terms energy: -126.976751 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 2.229 (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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -363.212962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.212962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397084 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -97.558 Base-Backbone interact. energy: 0.663 local terms energy: -134.166972 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 5.184 (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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -354.954122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.985970 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -94.026 Base-Backbone interact. energy: -1.362 local terms energy: -131.390408 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 1.032 (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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -334.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.149273 (E_RNA) where: Base-Base interactions energy: -218.836 where: short stacking energy: -93.485 Base-Backbone interact. energy: 0.189 local terms energy: -117.502674 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -336.671259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.671259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.241555 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.994 local terms energy: -128.785370 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -296.008062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.375590 (E_RNA) where: Base-Base interactions energy: -188.993 where: short stacking energy: -79.464 Base-Backbone interact. energy: -1.477 local terms energy: -107.905811 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -291.045075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.045075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.409202 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.290 local terms energy: -100.266609 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -498.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704080 (E_RNA) where: Base-Base interactions energy: -354.577 where: short stacking energy: -132.005 Base-Backbone interact. energy: 0.402 local terms energy: -146.529113 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 1.864 (S_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: 155 Temperature: 0.950000 Total energy: -461.322244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.322244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569586 (E_RNA) where: Base-Base interactions energy: -320.101 where: short stacking energy: -122.034 Base-Backbone interact. energy: 0.024 local terms energy: -141.492628 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -415.154797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.154797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.981295 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -122.039 Base-Backbone interact. energy: 1.826 local terms energy: -143.372933 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -398.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.497011 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -105.990 Base-Backbone interact. energy: 2.570 local terms energy: -134.975794 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -357.348679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.348679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.684717 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -104.078 Base-Backbone interact. energy: 2.506 local terms energy: -134.408768 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -358.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.519647 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -96.323 Base-Backbone interact. energy: -1.067 local terms energy: -116.756887 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -353.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066971 (E_RNA) where: Base-Base interactions energy: -224.879 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.644 local terms energy: -127.544223 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -343.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.591006 (E_RNA) where: Base-Base interactions energy: -228.338 where: short stacking energy: -106.472 Base-Backbone interact. energy: 2.114 local terms energy: -123.367462 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 5.737 (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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -328.448110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.448110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.559782 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.998 local terms energy: -123.672100 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.155 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -315.487135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.487135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.761264 (E_RNA) where: Base-Base interactions energy: -209.519 where: short stacking energy: -86.338 Base-Backbone interact. energy: 0.145 local terms energy: -111.387230 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -478.501859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.501859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.811050 (E_RNA) where: Base-Base interactions energy: -341.580 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.253 local terms energy: -136.977762 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -492.771305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643579 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -133.222 Base-Backbone interact. energy: -1.382 local terms energy: -138.193403 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 1.872 (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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -413.168298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.168298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.948675 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -122.317 Base-Backbone interact. energy: -1.023 local terms energy: -130.671835 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -408.836100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473882 (E_RNA) where: Base-Base interactions energy: -272.478 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.675 local terms energy: -138.320617 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -371.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928125 (E_RNA) where: Base-Base interactions energy: -242.656 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.863 local terms energy: -132.409045 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 4.264 (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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -347.800232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.689544 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -86.375 Base-Backbone interact. energy: -1.084 local terms energy: -121.085112 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -342.303200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.723462 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -97.018 Base-Backbone interact. energy: -1.502 local terms energy: -109.279010 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -352.364591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.991889 (E_RNA) where: Base-Base interactions energy: -230.838 where: short stacking energy: -94.372 Base-Backbone interact. energy: -1.884 local terms energy: -125.270715 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -306.292704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.292704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.755634 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.732 local terms energy: -110.656385 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 3.463 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -310.616023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.616023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.128933 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -81.722 Base-Backbone interact. energy: -1.127 local terms energy: -119.486251 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -480.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.628448 (E_RNA) where: Base-Base interactions energy: -333.935 where: short stacking energy: -137.231 Base-Backbone interact. energy: -0.644 local terms energy: -146.050025 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -477.700667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170399 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -128.237 Base-Backbone interact. energy: -0.079 local terms energy: -136.187092 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 2.470 (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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -419.327181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.327181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.041245 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -118.992 Base-Backbone interact. energy: 5.426 local terms energy: -139.043058 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -408.658337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.658337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.803303 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -123.480 Base-Backbone interact. energy: 0.009 local terms energy: -120.934617 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -376.432799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.432799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496843 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -112.555 Base-Backbone interact. energy: -1.091 local terms energy: -127.819906 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -339.058083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.601968 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -99.562 Base-Backbone interact. energy: 1.922 local terms energy: -114.044166 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -347.402408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.402408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.722388 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -90.833 Base-Backbone interact. energy: -1.280 local terms energy: -123.910211 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -311.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.102433 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.588 local terms energy: -97.682166 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 3.851 (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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -321.346869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.053589 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.536 local terms energy: -112.458872 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -293.668013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.668013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.243360 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.479 local terms energy: -111.271892 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -476.092727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.092727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.351001 (E_RNA) where: Base-Base interactions energy: -334.638 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.302 local terms energy: -141.411131 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -477.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455062 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -121.327 Base-Backbone interact. energy: 1.163 local terms energy: -153.788076 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 2.252 (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: 158 Temperature: 1.000000 Total energy: -417.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.528652 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.742 local terms energy: -134.655060 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -433.364108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.364108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.570220 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -117.028 Base-Backbone interact. energy: -1.163 local terms energy: -150.295911 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -352.148472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.148472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.448501 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -91.840 Base-Backbone interact. energy: 0.046 local terms energy: -118.363228 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -341.465763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054784 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.117 local terms energy: -115.742399 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -332.427475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.427475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886677 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -90.619 Base-Backbone interact. energy: -1.338 local terms energy: -109.567256 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -310.417453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.417453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197654 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -95.171 Base-Backbone interact. energy: 0.489 local terms energy: -107.792526 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -322.435610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.435610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.896264 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.659 local terms energy: -119.952530 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -302.933503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.933503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.884238 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -95.584 Base-Backbone interact. energy: 0.760 local terms energy: -124.304322 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 11.951 (S_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: 159 Temperature: 0.900000 Total energy: -472.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.655881 (E_RNA) where: Base-Base interactions energy: -331.025 where: short stacking energy: -127.818 Base-Backbone interact. energy: -1.114 local terms energy: -140.517137 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -489.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902761 (E_RNA) where: Base-Base interactions energy: -337.424 where: short stacking energy: -136.605 Base-Backbone interact. energy: -1.286 local terms energy: -153.192188 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -437.115427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.115427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.194679 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.284 local terms energy: -126.621455 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -431.373843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.373843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.640923 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -114.217 Base-Backbone interact. energy: -1.494 local terms energy: -140.711990 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -371.849808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.246947 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -103.307 Base-Backbone interact. energy: -1.139 local terms energy: -138.952284 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -354.690565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.690565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.081071 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -94.844 Base-Backbone interact. energy: 2.737 local terms energy: -122.785790 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -347.778572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.778572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254228 (E_RNA) where: Base-Base interactions energy: -223.917 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.515 local terms energy: -125.821903 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -334.556370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.741874 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -87.784 Base-Backbone interact. energy: -1.720 local terms energy: -109.656361 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -323.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.393050 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -90.897 Base-Backbone interact. energy: -1.375 local terms energy: -108.031134 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -293.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.068919 (E_RNA) where: Base-Base interactions energy: -199.158 where: short stacking energy: -95.900 Base-Backbone interact. energy: 6.154 local terms energy: -107.064888 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 6.977 (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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -492.681431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854538 (E_RNA) where: Base-Base interactions energy: -342.726 where: short stacking energy: -141.581 Base-Backbone interact. energy: 0.300 local terms energy: -152.428456 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 2.173 (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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -470.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.078996 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -130.915 Base-Backbone interact. energy: 0.434 local terms energy: -143.761782 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -428.852719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.852719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.363887 (E_RNA) where: Base-Base interactions energy: -299.574 where: short stacking energy: -107.330 Base-Backbone interact. energy: -1.761 local terms energy: -128.028787 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -408.292145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.292145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.471402 (E_RNA) where: Base-Base interactions energy: -275.450 where: short stacking energy: -113.110 Base-Backbone interact. energy: 1.096 local terms energy: -139.118198 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -358.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101048 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -107.111 Base-Backbone interact. energy: 2.365 local terms energy: -121.027957 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -362.796751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.796751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120098 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.576 local terms energy: -127.827861 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -345.209528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.496562 (E_RNA) where: Base-Base interactions energy: -216.586 where: short stacking energy: -95.870 Base-Backbone interact. energy: -2.490 local terms energy: -128.420716 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -331.461535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.461535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551353 (E_RNA) where: Base-Base interactions energy: -218.004 where: short stacking energy: -89.957 Base-Backbone interact. energy: -1.072 local terms energy: -115.475297 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -310.212571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255481 (E_RNA) where: Base-Base interactions energy: -210.005 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.154 local terms energy: -102.096569 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -288.923521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.512577 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.811 local terms energy: -108.721917 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 10.589 (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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -469.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.222257 (E_RNA) where: Base-Base interactions energy: -316.200 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.200 local terms energy: -155.822439 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -452.621823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.621823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885190 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -132.537 Base-Backbone interact. energy: -1.621 local terms energy: -145.840792 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -447.513310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.513310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.289772 (E_RNA) where: Base-Base interactions energy: -330.121 where: short stacking energy: -128.623 Base-Backbone interact. energy: 0.646 local terms energy: -118.814534 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -392.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293525 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -109.538 Base-Backbone interact. energy: -1.005 local terms energy: -132.599725 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -360.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982683 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -104.046 Base-Backbone interact. energy: -2.744 local terms energy: -129.130122 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -347.068211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.339349 (E_RNA) where: Base-Base interactions energy: -225.420 where: short stacking energy: -104.477 Base-Backbone interact. energy: -1.153 local terms energy: -129.766750 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.587 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -310.075633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.075633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.593482 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.175 local terms energy: -121.677847 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -328.341577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143440 (E_RNA) where: Base-Base interactions energy: -213.105 where: short stacking energy: -100.250 Base-Backbone interact. energy: -1.905 local terms energy: -115.133673 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 1.802 (S_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: 161 Temperature: 1.300000 Total energy: -327.744986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.469105 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -94.774 Base-Backbone interact. energy: 4.337 local terms energy: -114.545025 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -302.187298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160653 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -79.946 Base-Backbone interact. energy: -1.618 local terms energy: -98.379870 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 5.973 (S_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: 162 Temperature: 0.900000 Total energy: -460.062578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.583171 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -127.051 Base-Backbone interact. energy: -1.798 local terms energy: -135.101790 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 2.521 (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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -431.222493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.222493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.184730 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -124.579 Base-Backbone interact. energy: -1.553 local terms energy: -134.022867 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -456.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783794 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.671 local terms energy: -125.098744 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -399.594681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.594681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246767 (E_RNA) where: Base-Base interactions energy: -275.040 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.124 local terms energy: -128.083207 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -375.786632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945265 (E_RNA) where: Base-Base interactions energy: -244.730 where: short stacking energy: -120.352 Base-Backbone interact. energy: 0.083 local terms energy: -136.297868 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -356.907786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540178 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -108.106 Base-Backbone interact. energy: 2.148 local terms energy: -119.263117 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -331.897544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.897544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.177344 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -93.806 Base-Backbone interact. energy: 0.021 local terms energy: -97.872250 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -314.481082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.029722 (E_RNA) where: Base-Base interactions energy: -208.222 where: short stacking energy: -90.404 Base-Backbone interact. energy: -2.005 local terms energy: -106.802697 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 2.549 (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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -303.037754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.528024 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.101 local terms energy: -112.095808 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -21.976 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -302.447125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.764188 (E_RNA) where: Base-Base interactions energy: -202.733 where: short stacking energy: -82.265 Base-Backbone interact. energy: 3.093 local terms energy: -104.123557 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -472.930688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042785 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.596 local terms energy: -138.518819 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -466.519972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833229 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -119.765 Base-Backbone interact. energy: -1.242 local terms energy: -141.649966 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -426.975737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.975737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.176799 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -110.271 Base-Backbone interact. energy: -1.005 local terms energy: -143.408016 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -376.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.960868 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.992 local terms energy: -132.561007 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -373.817618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.740482 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.226 local terms energy: -128.966263 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -361.792818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505140 (E_RNA) where: Base-Base interactions energy: -248.766 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.632 local terms energy: -113.106901 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -346.435814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.435814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739883 (E_RNA) where: Base-Base interactions energy: -236.079 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.747 local terms energy: -109.913575 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -330.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065020 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.949 local terms energy: -110.756854 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 4.561 (S_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: 163 Temperature: 1.300000 Total energy: -330.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.535665 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.859 local terms energy: -118.468758 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 1.265 (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: 163 Temperature: 1.350000 Total energy: -301.071705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.071705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330904 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -82.361 Base-Backbone interact. energy: -1.410 local terms energy: -101.537803 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -490.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867627 (E_RNA) where: Base-Base interactions energy: -351.742 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.993 local terms energy: -138.132362 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -476.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.927790 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.892 local terms energy: -135.322329 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. 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: -425.106120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.106120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782420 (E_RNA) where: Base-Base interactions energy: -288.260 where: short stacking energy: -134.247 Base-Backbone interact. energy: -1.953 local terms energy: -142.569580 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 7.676 (S_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: 164 Temperature: 1.050000 Total energy: -384.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397728 (E_RNA) where: Base-Base interactions energy: -250.675 where: short stacking energy: -107.720 Base-Backbone interact. energy: -1.028 local terms energy: -133.695489 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -369.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.923479 (E_RNA) where: Base-Base interactions energy: -250.175 where: short stacking energy: -111.219 Base-Backbone interact. energy: 1.854 local terms energy: -125.602482 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -342.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.762600 (E_RNA) where: Base-Base interactions energy: -221.283 where: short stacking energy: -102.488 Base-Backbone interact. energy: 2.504 local terms energy: -125.983567 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 1.766 (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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -343.624331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.624331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432352 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.586 local terms energy: -120.238999 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -315.070429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.070429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461375 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -96.512 Base-Backbone interact. energy: -0.727 local terms energy: -100.004045 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 5.391 (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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -313.330557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.330557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553595 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -73.959 Base-Backbone interact. energy: 1.348 local terms energy: -108.458707 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -285.036814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.657130 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -65.188 Base-Backbone interact. energy: -1.113 local terms energy: -112.358886 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 1.620 (S_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: 165 Temperature: 0.900000 Total energy: -497.375626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558944 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -142.020 Base-Backbone interact. energy: 0.700 local terms energy: -140.915809 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -484.420777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.420777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964027 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -123.502 Base-Backbone interact. energy: 1.362 local terms energy: -144.632207 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -434.065779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.065779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.727847 (E_RNA) where: Base-Base interactions energy: -289.475 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.553 local terms energy: -144.700041 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 1.662 (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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -381.538806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.538806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172021 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.675 local terms energy: -123.734938 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -375.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.430978 (E_RNA) where: Base-Base interactions energy: -257.262 where: short stacking energy: -114.233 Base-Backbone interact. energy: -1.778 local terms energy: -123.390670 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -330.682459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.682459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.818680 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -95.766 Base-Backbone interact. energy: 0.297 local terms energy: -115.699709 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -327.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.659440 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -91.054 Base-Backbone interact. energy: -1.621 local terms energy: -106.170669 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 3.184 (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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -351.875251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400524 (E_RNA) where: Base-Base interactions energy: -237.577 where: short stacking energy: -89.381 Base-Backbone interact. energy: 3.091 local terms energy: -120.915366 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 3.525 (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: 165 Temperature: 1.300000 Total energy: -310.112607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.091646 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -86.611 Base-Backbone interact. energy: 0.685 local terms energy: -106.936308 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -293.979664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.979664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717404 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -83.819 Base-Backbone interact. energy: 0.881 local terms energy: -99.800338 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -496.272135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.272135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219775 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -141.214 Base-Backbone interact. energy: 2.178 local terms energy: -147.550115 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.948 (S_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: 166 Temperature: 0.950000 Total energy: -479.372340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976077 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.338 local terms energy: -136.370813 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -415.183146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.183146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.407761 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -117.483 Base-Backbone interact. energy: 0.471 local terms energy: -125.678092 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -421.086602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.086602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.570567 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.691 local terms energy: -140.291996 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -396.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.795376 (E_RNA) where: Base-Base interactions energy: -269.220 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.315 local terms energy: -134.259930 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.388 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -338.096495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.096495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.868879 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -89.796 Base-Backbone interact. energy: -2.460 local terms energy: -129.204459 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -354.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001600 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -93.133 Base-Backbone interact. energy: -1.172 local terms energy: -122.763087 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -21.895 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -338.228267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.649597 (E_RNA) where: Base-Base interactions energy: -222.664 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.830 local terms energy: -116.155346 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. 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: -310.013812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.013812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.766995 (E_RNA) where: Base-Base interactions energy: -197.239 where: short stacking energy: -83.768 Base-Backbone interact. energy: 0.044 local terms energy: -114.572092 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 1.753 (S_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: 166 Temperature: 1.350000 Total energy: -297.018284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.018284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.641350 (E_RNA) where: Base-Base interactions energy: -190.416 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.616 local terms energy: -106.609496 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -492.007802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386737 (E_RNA) where: Base-Base interactions energy: -343.546 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.381 local terms energy: -149.221575 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -486.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401717 (E_RNA) where: Base-Base interactions energy: -345.167 where: short stacking energy: -122.304 Base-Backbone interact. energy: 1.550 local terms energy: -144.784782 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -422.965584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.965584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.654933 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.254 local terms energy: -131.873904 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -392.922438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.962384 (E_RNA) where: Base-Base interactions energy: -265.773 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.679 local terms energy: -134.510899 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -25.894 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -396.746664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.325358 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -122.740 Base-Backbone interact. energy: -1.177 local terms energy: -129.437124 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.951 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -364.217516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.217516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.358442 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -113.496 Base-Backbone interact. energy: -1.518 local terms energy: -121.784195 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -309.850304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.021335 (E_RNA) where: Base-Base interactions energy: -202.852 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.997 local terms energy: -111.171495 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 5.171 (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: 167 Temperature: 1.250000 Total energy: -345.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.118276 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -95.491 Base-Backbone interact. energy: -1.077 local terms energy: -112.100146 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 3.640 (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: 167 Temperature: 1.300000 Total energy: -321.348665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.348665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070579 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.563 local terms energy: -115.916123 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 2.722 (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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -292.173206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.173206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.284090 (E_RNA) where: Base-Base interactions energy: -203.035 where: short stacking energy: -85.974 Base-Backbone interact. energy: -1.559 local terms energy: -90.689482 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -506.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.506568 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -133.765 Base-Backbone interact. energy: 4.051 local terms energy: -143.197844 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -492.660457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818487 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -133.952 Base-Backbone interact. energy: -1.570 local terms energy: -146.211635 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -403.949431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.444753 (E_RNA) where: Base-Base interactions energy: -280.728 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.771 local terms energy: -122.945770 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -382.523352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557682 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -117.302 Base-Backbone interact. energy: 0.341 local terms energy: -123.696280 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -409.965562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.965562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962599 (E_RNA) where: Base-Base interactions energy: -279.113 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.565 local terms energy: -135.284865 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -366.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.925114 (E_RNA) where: Base-Base interactions energy: -236.324 where: short stacking energy: -104.760 Base-Backbone interact. energy: -1.615 local terms energy: -131.986654 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -343.663647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.663647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.399958 (E_RNA) where: Base-Base interactions energy: -233.302 where: short stacking energy: -95.962 Base-Backbone interact. energy: 1.027 local terms energy: -120.125421 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -25.285 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -330.323303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.323303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.087534 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -97.843 Base-Backbone interact. energy: 4.936 local terms energy: -106.155082 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.764 (S_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: 168 Temperature: 1.300000 Total energy: -290.417213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.417213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.359099 (E_RNA) where: Base-Base interactions energy: -176.161 where: short stacking energy: -71.797 Base-Backbone interact. energy: -1.062 local terms energy: -114.135604 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.942 (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: 168 Temperature: 1.350000 Total energy: -285.578775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.578775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.548823 (E_RNA) where: Base-Base interactions energy: -188.971 where: short stacking energy: -79.095 Base-Backbone interact. energy: -2.036 local terms energy: -99.541568 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 4.970 (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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -514.910403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.784441 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -121.600 Base-Backbone interact. energy: 2.206 local terms energy: -140.952445 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -485.080426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.585623 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.336 local terms energy: -147.548500 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -421.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.603056 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.396 local terms energy: -143.451232 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -415.461930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.461930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420686 (E_RNA) where: Base-Base interactions energy: -284.261 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.930 local terms energy: -134.229768 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 3.959 (S_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: 169 Temperature: 1.100000 Total energy: -369.821735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.072280 (E_RNA) where: Base-Base interactions energy: -236.232 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.258 local terms energy: -138.098074 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -374.338196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.988801 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -119.324 Base-Backbone interact. energy: 2.127 local terms energy: -124.937971 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -372.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.834670 (E_RNA) where: Base-Base interactions energy: -251.465 where: short stacking energy: -103.375 Base-Backbone interact. energy: -1.340 local terms energy: -121.028914 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -328.700679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.700679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.532708 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.110 local terms energy: -120.843098 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.832 (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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -329.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956643 (E_RNA) where: Base-Base interactions energy: -220.108 where: short stacking energy: -85.430 Base-Backbone interact. energy: -2.081 local terms energy: -109.768601 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 2.498 (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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -300.026131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.026131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.373363 (E_RNA) where: Base-Base interactions energy: -194.877 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.499 local terms energy: -109.997494 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 5.347 (S_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: 170 Temperature: 0.900000 Total energy: -470.397476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015775 (E_RNA) where: Base-Base interactions energy: -326.072 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.166 local terms energy: -144.778477 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -490.628434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.628434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363053 (E_RNA) where: Base-Base interactions energy: -345.787 where: short stacking energy: -133.385 Base-Backbone interact. energy: 0.172 local terms energy: -148.747949 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -435.952498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.952498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410964 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -128.242 Base-Backbone interact. energy: -0.984 local terms energy: -163.856032 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -37.335 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -403.581778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.581778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.215677 (E_RNA) where: Base-Base interactions energy: -264.353 where: short stacking energy: -118.352 Base-Backbone interact. energy: -2.387 local terms energy: -143.474981 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 6.634 (S_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: 170 Temperature: 1.100000 Total energy: -388.953991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471908 (E_RNA) where: Base-Base interactions energy: -253.135 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.818 local terms energy: -141.519142 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -353.529085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.992432 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -88.632 Base-Backbone interact. energy: -1.206 local terms energy: -117.331466 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -336.000062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595243 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -85.173 Base-Backbone interact. energy: 1.892 local terms energy: -104.641854 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -350.373023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.373023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400316 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -98.120 Base-Backbone interact. energy: 0.083 local terms energy: -121.908104 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -314.751702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.751702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.953664 (E_RNA) where: Base-Base interactions energy: -199.457 where: short stacking energy: -75.976 Base-Backbone interact. energy: -1.564 local terms energy: -114.933072 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -297.523106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.523106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268665 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -74.391 Base-Backbone interact. energy: 0.224 local terms energy: -112.768847 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 4.746 (S_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: 171 Temperature: 0.900000 Total energy: -480.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.782920 (E_RNA) where: Base-Base interactions energy: -336.866 where: short stacking energy: -129.481 Base-Backbone interact. energy: -1.680 local terms energy: -142.237180 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -464.276110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.276110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.229968 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -123.978 Base-Backbone interact. energy: 4.763 local terms energy: -134.593031 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 2.954 (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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -449.591037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002895 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -140.460 Base-Backbone interact. energy: -1.042 local terms energy: -135.444490 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -405.317584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.317584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.653324 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -127.570 Base-Backbone interact. energy: 1.152 local terms energy: -147.742324 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -387.578763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.510611 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -104.390 Base-Backbone interact. energy: -1.214 local terms energy: -140.407234 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -359.075625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.075625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.733871 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.609 local terms energy: -119.333537 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -334.607029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.832509 (E_RNA) where: Base-Base interactions energy: -219.279 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.076 local terms energy: -116.477310 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -301.389176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.254573 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -69.409 Base-Backbone interact. energy: -0.248 local terms energy: -103.553751 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -332.212784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.967962 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.226 local terms energy: -116.012012 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 3.755 (S_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: 171 Temperature: 1.350000 Total energy: -310.002598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.721352 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -95.199 Base-Backbone interact. energy: -1.610 local terms energy: -120.241047 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -21.560 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -474.470613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.470613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934243 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -144.794 Base-Backbone interact. energy: 1.625 local terms energy: -143.495610 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 1.464 (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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -491.455735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.490723 (E_RNA) where: Base-Base interactions energy: -349.976 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.949 local terms energy: -142.565561 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -422.000768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.000768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.042759 (E_RNA) where: Base-Base interactions energy: -282.461 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.028 local terms energy: -145.553153 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 6.042 (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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -420.024754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.024754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350483 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -131.534 Base-Backbone interact. energy: -1.086 local terms energy: -139.843307 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -381.679145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.679145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.636156 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -115.422 Base-Backbone interact. energy: 0.117 local terms energy: -120.696606 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -342.843778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.843778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919295 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -96.770 Base-Backbone interact. energy: -1.367 local terms energy: -117.070776 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -308.179269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.179269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.942462 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -86.902 Base-Backbone interact. energy: 2.313 local terms energy: -112.657056 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 3.763 (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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -332.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353193 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.327 local terms energy: -110.191024 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -316.373991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.097822 (E_RNA) where: Base-Base interactions energy: -197.158 where: short stacking energy: -75.092 Base-Backbone interact. energy: -0.515 local terms energy: -121.424302 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 2.724 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -301.304022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.353423 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.441 local terms energy: -110.444634 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -484.287748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.287748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.843908 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.609 local terms energy: -143.889361 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -480.424283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442073 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.214 local terms energy: -139.051081 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -426.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.358030 (E_RNA) where: Base-Base interactions energy: -287.943 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.743 local terms energy: -144.672358 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 7.116 (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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -399.595496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.595496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.403219 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.589 local terms energy: -143.004410 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -385.978276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.978276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.832572 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.116 local terms energy: -139.470714 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 5.854 (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: 173 Temperature: 1.150000 Total energy: -356.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.568109 (E_RNA) where: Base-Base interactions energy: -221.741 where: short stacking energy: -103.138 Base-Backbone interact. energy: -1.026 local terms energy: -138.801825 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 4.781 (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: 173 Temperature: 1.200000 Total energy: -314.019283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.019283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.330776 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.876 local terms energy: -102.758642 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -336.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033503 (E_RNA) where: Base-Base interactions energy: -216.724 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.218 local terms energy: -122.091060 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 2.910 (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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -317.966231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994103 (E_RNA) where: Base-Base interactions energy: -209.922 where: short stacking energy: -93.982 Base-Backbone interact. energy: 0.890 local terms energy: -111.962641 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -303.012952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.012952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.600404 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -85.328 Base-Backbone interact. energy: 1.715 local terms energy: -94.372872 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 7.587 (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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -487.984964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863218 (E_RNA) where: Base-Base interactions energy: -333.234 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.979 local terms energy: -155.650450 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 1.878 (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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -462.965646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.965646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496944 (E_RNA) where: Base-Base interactions energy: -327.856 where: short stacking energy: -132.261 Base-Backbone interact. energy: 1.580 local terms energy: -137.221552 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -439.836590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.836590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.230191 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -137.686 Base-Backbone interact. energy: -2.319 local terms energy: -144.632023 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -387.227730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.227730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.332200 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.747 local terms energy: -122.856673 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -401.062498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.062498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.176342 (E_RNA) where: Base-Base interactions energy: -268.085 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.367 local terms energy: -138.723888 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -348.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929391 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -103.560 Base-Backbone interact. energy: -1.173 local terms energy: -112.547520 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -336.630858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.630858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.423803 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -89.442 Base-Backbone interact. energy: -1.015 local terms energy: -110.363325 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 1.793 (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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -307.085171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.930198 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.092 local terms energy: -112.350820 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -300.181168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.181168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.806140 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -82.940 Base-Backbone interact. energy: -1.050 local terms energy: -99.908500 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -12.803 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -323.361350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.109015 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.385 local terms energy: -120.229491 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 5.748 (S_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: 175 Temperature: 0.900000 Total energy: -483.771654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059175 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.513 local terms energy: -151.168040 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -469.132266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.132266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695177 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.568 local terms energy: -144.941475 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -451.914293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.914293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.219368 (E_RNA) where: Base-Base interactions energy: -299.229 where: short stacking energy: -141.571 Base-Backbone interact. energy: 1.871 local terms energy: -154.861522 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -371.459003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.459003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.207571 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.124 local terms energy: -118.020646 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 3.749 (S_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: 175 Temperature: 1.100000 Total energy: -368.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.454076 (E_RNA) where: Base-Base interactions energy: -247.272 where: short stacking energy: -110.317 Base-Backbone interact. energy: -1.213 local terms energy: -128.968482 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -25.389 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -362.955674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.955674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696855 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -111.364 Base-Backbone interact. energy: -1.582 local terms energy: -126.763112 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -350.584334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.584334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427421 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.957 local terms energy: -100.693688 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -342.860293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922897 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.629 local terms energy: -115.397353 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -298.511425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.511425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.328497 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.491 local terms energy: -106.195478 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -304.146377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.146377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558219 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.565 local terms energy: -96.722827 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -483.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.134872 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.465 local terms energy: -146.538911 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -461.733408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254095 (E_RNA) where: Base-Base interactions energy: -329.186 where: short stacking energy: -132.710 Base-Backbone interact. energy: 2.914 local terms energy: -135.982345 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -445.697158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017641 (E_RNA) where: Base-Base interactions energy: -309.544 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.592 local terms energy: -137.065113 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -398.701231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.701231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.364483 (E_RNA) where: Base-Base interactions energy: -270.678 where: short stacking energy: -112.160 Base-Backbone interact. energy: -1.350 local terms energy: -131.336733 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 4.663 (S_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: 176 Temperature: 1.100000 Total energy: -403.661248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.661248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.632528 (E_RNA) where: Base-Base interactions energy: -270.202 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.734 local terms energy: -137.696359 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. 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: -361.578484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.314234 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.117 local terms energy: -115.398652 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -349.060009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.665742 (E_RNA) where: Base-Base interactions energy: -225.460 where: short stacking energy: -96.812 Base-Backbone interact. energy: 0.745 local terms energy: -130.951338 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -322.132541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.707191 (E_RNA) where: Base-Base interactions energy: -203.650 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.074 local terms energy: -119.983435 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -309.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530549 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.591 local terms energy: -114.945228 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 6.820 (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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -290.113287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.113287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001819 (E_RNA) where: Base-Base interactions energy: -207.289 where: short stacking energy: -80.126 Base-Backbone interact. energy: 1.136 local terms energy: -87.848244 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 3.889 (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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -502.767154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.767154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433012 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -148.114 Base-Backbone interact. energy: 0.416 local terms energy: -149.151385 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -462.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.055502 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.836 local terms energy: -136.366318 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -422.435192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.192446 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -126.368 Base-Backbone interact. energy: 0.393 local terms energy: -147.576792 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -372.960769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.960769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.886099 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -102.520 Base-Backbone interact. energy: 0.746 local terms energy: -136.353727 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 7.925 (S_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: 177 Temperature: 1.100000 Total energy: -379.114148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327427 (E_RNA) where: Base-Base interactions energy: -249.468 where: short stacking energy: -111.305 Base-Backbone interact. energy: 1.589 local terms energy: -137.449298 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 6.213 (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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -372.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621823 (E_RNA) where: Base-Base interactions energy: -226.267 where: short stacking energy: -97.330 Base-Backbone interact. energy: -1.538 local terms energy: -145.816074 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -333.013374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.276428 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -95.820 Base-Backbone interact. energy: -0.321 local terms energy: -103.928840 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -309.804478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.804478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836800 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -88.366 Base-Backbone interact. energy: 0.584 local terms energy: -115.198022 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 3.032 (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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -339.075131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.075131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106108 (E_RNA) where: Base-Base interactions energy: -221.149 where: short stacking energy: -94.921 Base-Backbone interact. energy: -1.031 local terms energy: -120.926096 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -285.945779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.709634 (E_RNA) where: Base-Base interactions energy: -192.476 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.721 local terms energy: -96.512705 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 3.764 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -496.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.154423 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.625 local terms energy: -149.789020 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -474.487034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476358 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.591 local terms energy: -134.247807 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 2.989 (S_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: -386.978717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.978717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656954 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -122.364 Base-Backbone interact. energy: 0.779 local terms energy: -144.635154 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -412.434962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.414508 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.425 local terms energy: -140.083766 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 4.980 (S_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: 178 Temperature: 1.100000 Total energy: -373.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.520566 (E_RNA) where: Base-Base interactions energy: -247.766 where: short stacking energy: -114.790 Base-Backbone interact. energy: -1.117 local terms energy: -131.637782 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -374.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853956 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.164 local terms energy: -142.032425 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -25.678 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: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -309.260793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.260793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.188102 (E_RNA) where: Base-Base interactions energy: -196.163 where: short stacking energy: -78.993 Base-Backbone interact. energy: -0.711 local terms energy: -113.313525 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -333.018792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.018792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.178311 (E_RNA) where: Base-Base interactions energy: -233.579 where: short stacking energy: -82.845 Base-Backbone interact. energy: -2.413 local terms energy: -103.185841 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -316.887710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.887710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441309 (E_RNA) where: Base-Base interactions energy: -215.842 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.782 local terms energy: -105.816840 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -20.563 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -298.036014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.264681 (E_RNA) where: Base-Base interactions energy: -192.485 where: short stacking energy: -81.886 Base-Backbone interact. energy: 4.877 local terms energy: -111.657276 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -485.899373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.100172 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.558 local terms energy: -147.847375 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -476.242647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.242647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794412 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.975 local terms energy: -133.340938 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 2.552 (S_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: 179 Temperature: 1.000000 Total energy: -408.213486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.213486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.304756 (E_RNA) where: Base-Base interactions energy: -273.857 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.242 local terms energy: -141.205872 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -402.297293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.297293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.181546 (E_RNA) where: Base-Base interactions energy: -281.523 where: short stacking energy: -128.716 Base-Backbone interact. energy: 0.520 local terms energy: -129.179085 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -383.282654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.282654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515142 (E_RNA) where: Base-Base interactions energy: -264.204 where: short stacking energy: -111.663 Base-Backbone interact. energy: 0.423 local terms energy: -125.734870 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 6.232 (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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -368.028086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.028086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.307882 (E_RNA) where: Base-Base interactions energy: -241.367 where: short stacking energy: -102.188 Base-Backbone interact. energy: -1.407 local terms energy: -131.533641 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -320.465673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.465673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862794 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.749 local terms energy: -104.160993 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 4.397 (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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -308.787356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.787356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734697 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.837 local terms energy: -116.612354 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 6.947 (S_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: 179 Temperature: 1.300000 Total energy: -302.572103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.434196 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.020 local terms energy: -104.566234 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 1.862 (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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -300.312098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.312098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.544389 (E_RNA) where: Base-Base interactions energy: -186.311 where: short stacking energy: -74.404 Base-Backbone interact. energy: -1.357 local terms energy: -112.876617 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -481.607861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633900 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.721 local terms energy: -133.561543 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -479.694230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411162 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.010 local terms energy: -152.371405 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 2.717 (S_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: 180 Temperature: 1.000000 Total energy: -428.898832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.898832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.348306 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -130.277 Base-Backbone interact. energy: 1.347 local terms energy: -151.315434 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -380.044123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.044123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.915783 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -111.430 Base-Backbone interact. energy: 0.136 local terms energy: -129.104950 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -379.470618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.080552 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.872 local terms energy: -136.210768 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -359.220826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.220826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.893143 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -111.829 Base-Backbone interact. energy: 0.078 local terms energy: -131.615922 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 1.672 (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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -317.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.082435 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -106.303 Base-Backbone interact. energy: 1.185 local terms energy: -121.169280 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 4.342 (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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -319.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.233865 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -84.900 Base-Backbone interact. energy: 3.020 local terms energy: -115.080276 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 3.835 (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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -310.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.947026 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.352 local terms energy: -115.224491 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -338.432387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010984 (E_RNA) where: Base-Base interactions energy: -231.612 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.022 local terms energy: -114.377356 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 7.579 (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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -476.664966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.664966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.560386 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -137.651 Base-Backbone interact. energy: 0.048 local terms energy: -146.272719 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -431.154779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817697 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -135.663 Base-Backbone interact. energy: 0.741 local terms energy: -136.203465 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -466.034725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.034725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.209126 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.361 local terms energy: -129.272942 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 2.174 (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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -394.643712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.643712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.544924 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.959 local terms energy: -128.150391 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -407.338219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.647570 (E_RNA) where: Base-Base interactions energy: -274.973 where: short stacking energy: -112.449 Base-Backbone interact. energy: 2.891 local terms energy: -135.564791 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -354.152705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.152705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.139385 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.278 local terms energy: -119.463454 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -341.735279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.735279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.830199 (E_RNA) where: Base-Base interactions energy: -215.532 where: short stacking energy: -90.503 Base-Backbone interact. energy: -1.420 local terms energy: -124.878203 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -324.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.447781 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -87.043 Base-Backbone interact. energy: 0.382 local terms energy: -112.716803 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -315.623324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.623324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.572332 (E_RNA) where: Base-Base interactions energy: -198.091 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.098 local terms energy: -118.383254 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.949 (S_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: 181 Temperature: 1.350000 Total energy: -299.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.079569 (E_RNA) where: Base-Base interactions energy: -208.557 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.838 local terms energy: -92.684330 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 2.855 (S_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: 182 Temperature: 0.900000 Total energy: -484.841755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.841755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911006 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -130.298 Base-Backbone interact. energy: 1.198 local terms energy: -140.408148 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -430.046599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.046599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017795 (E_RNA) where: Base-Base interactions energy: -279.075 where: short stacking energy: -121.595 Base-Backbone interact. energy: -1.082 local terms energy: -151.860537 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -451.333790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.333790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099102 (E_RNA) where: Base-Base interactions energy: -322.997 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.600 local terms energy: -130.502744 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.765 (S_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: 182 Temperature: 1.050000 Total energy: -413.014148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.014148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.438366 (E_RNA) where: Base-Base interactions energy: -274.973 where: short stacking energy: -128.201 Base-Backbone interact. energy: -0.863 local terms energy: -143.602225 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -401.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639884 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -121.199 Base-Backbone interact. energy: 0.235 local terms energy: -135.540771 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -330.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931575 (E_RNA) where: Base-Base interactions energy: -219.901 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.302 local terms energy: -110.728286 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -341.738358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.738358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063451 (E_RNA) where: Base-Base interactions energy: -222.928 where: short stacking energy: -99.492 Base-Backbone interact. energy: -2.251 local terms energy: -119.884701 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 3.325 (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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -310.135172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.678357 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -82.357 Base-Backbone interact. energy: -1.768 local terms energy: -105.152447 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 1.543 (S_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: 182 Temperature: 1.300000 Total energy: -302.964107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.964107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.415042 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -71.513 Base-Backbone interact. energy: -1.553 local terms energy: -107.479871 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 6.451 (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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -307.282910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.282910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.693163 (E_RNA) where: Base-Base interactions energy: -203.253 where: short stacking energy: -69.572 Base-Backbone interact. energy: -0.656 local terms energy: -107.784193 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -493.238585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.564793 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -141.461 Base-Backbone interact. energy: -1.986 local terms energy: -141.878716 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -478.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.259689 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.135 local terms energy: -138.535394 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 2.072 (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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -403.754202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.018969 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.228 local terms energy: -128.883885 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -400.661204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.661204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.388051 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.221 local terms energy: -134.213779 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 4.727 (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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -403.301534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.301534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.651815 (E_RNA) where: Base-Base interactions energy: -272.987 where: short stacking energy: -112.202 Base-Backbone interact. energy: -1.197 local terms energy: -130.467955 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 1.350 (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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -361.960124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.725497 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -100.487 Base-Backbone interact. energy: -1.550 local terms energy: -132.952013 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 1.765 (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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -338.091401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361031 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -81.819 Base-Backbone interact. energy: 0.101 local terms energy: -121.295369 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -318.012323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.012323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719909 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -77.503 Base-Backbone interact. energy: 0.127 local terms energy: -103.368675 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -310.234934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.234934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.707845 (E_RNA) where: Base-Base interactions energy: -199.546 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.462 local terms energy: -116.700006 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 6.473 (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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -304.944657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.174293 (E_RNA) where: Base-Base interactions energy: -208.472 where: short stacking energy: -89.153 Base-Backbone interact. energy: -1.054 local terms energy: -105.647682 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -14.789 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: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -489.786322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.206078 (E_RNA) where: Base-Base interactions energy: -342.051 where: short stacking energy: -129.488 Base-Backbone interact. energy: -1.811 local terms energy: -147.344295 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -460.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.220337 (E_RNA) where: Base-Base interactions energy: -326.689 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.478 local terms energy: -137.053448 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -403.862478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.862478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.832795 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.008 local terms energy: -143.719510 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 7.970 (S_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: 184 Temperature: 1.050000 Total energy: -400.692244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.692244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682257 (E_RNA) where: Base-Base interactions energy: -270.346 where: short stacking energy: -113.717 Base-Backbone interact. energy: -1.262 local terms energy: -130.074877 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.990 (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: 184 Temperature: 1.100000 Total energy: -377.620835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270902 (E_RNA) where: Base-Base interactions energy: -252.031 where: short stacking energy: -98.394 Base-Backbone interact. energy: -1.534 local terms energy: -126.705233 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -359.261279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.261279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.356041 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.421 local terms energy: -126.875807 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -345.879613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.879613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479461 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.840 local terms energy: -116.118688 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -309.574739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622678 (E_RNA) where: Base-Base interactions energy: -191.593 where: short stacking energy: -86.261 Base-Backbone interact. energy: -0.904 local terms energy: -118.126257 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -339.555989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.555989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.658304 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.605 local terms energy: -116.564431 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -288.582543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.582543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.585152 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -72.874 Base-Backbone interact. energy: 1.127 local terms energy: -118.837227 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 6.003 (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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -495.560841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.560841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.146678 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.940 local terms energy: -132.504126 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -461.987466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.987466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.202807 (E_RNA) where: Base-Base interactions energy: -322.973 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.062 local terms energy: -141.291910 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -388.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.338527 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.967 local terms energy: -132.748766 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -417.463453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.463453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.166656 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.202 local terms energy: -152.959053 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 6.703 (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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -408.921371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.921371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859164 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -106.260 Base-Backbone interact. energy: 0.755 local terms energy: -139.841195 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 2.938 (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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -361.156569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.156569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906056 (E_RNA) where: Base-Base interactions energy: -252.030 where: short stacking energy: -101.400 Base-Backbone interact. energy: -2.921 local terms energy: -107.955244 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 1.749 (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: 185 Temperature: 1.200000 Total energy: -334.431220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.431220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863658 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -93.612 Base-Backbone interact. energy: -1.100 local terms energy: -100.515808 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -331.760525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.193895 (E_RNA) where: Base-Base interactions energy: -231.859 where: short stacking energy: -102.968 Base-Backbone interact. energy: 2.046 local terms energy: -108.380940 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -301.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446297 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -87.781 Base-Backbone interact. energy: 0.548 local terms energy: -119.670213 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 8.009 (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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -282.452050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.452050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004450 (E_RNA) where: Base-Base interactions energy: -179.849 where: short stacking energy: -80.103 Base-Backbone interact. energy: -1.411 local terms energy: -107.744379 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -494.736934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.736934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057982 (E_RNA) where: Base-Base interactions energy: -346.279 where: short stacking energy: -140.401 Base-Backbone interact. energy: 2.122 local terms energy: -152.901389 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -500.172943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.172943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.728105 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.447 local terms energy: -157.003076 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 1.555 (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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -408.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.160887 (E_RNA) where: Base-Base interactions energy: -268.132 where: short stacking energy: -118.055 Base-Backbone interact. energy: 1.200 local terms energy: -150.229445 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 8.573 (S_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: 186 Temperature: 1.050000 Total energy: -407.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581104 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -122.688 Base-Backbone interact. energy: -2.281 local terms energy: -141.440646 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 4.823 (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: 186 Temperature: 1.100000 Total energy: -376.035109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.035109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.881171 (E_RNA) where: Base-Base interactions energy: -261.658 where: short stacking energy: -102.916 Base-Backbone interact. energy: -1.300 local terms energy: -116.923063 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 3.846 (S_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: 186 Temperature: 1.150000 Total energy: -352.203945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.203945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.961034 (E_RNA) where: Base-Base interactions energy: -233.084 where: short stacking energy: -114.833 Base-Backbone interact. energy: 1.158 local terms energy: -121.034784 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -351.088223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.088223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.307041 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -113.455 Base-Backbone interact. energy: 1.102 local terms energy: -122.848109 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 5.219 (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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -304.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.620189 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.988 local terms energy: -110.439070 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 2.917 (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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -297.697626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.697626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.818226 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -79.216 Base-Backbone interact. energy: 0.283 local terms energy: -109.021005 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -285.677582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.866621 (E_RNA) where: Base-Base interactions energy: -174.595 where: short stacking energy: -68.849 Base-Backbone interact. energy: 0.898 local terms energy: -120.168906 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -14.533 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -490.693888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.718198 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -142.018 Base-Backbone interact. energy: 1.971 local terms energy: -145.563773 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -474.329169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.329169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.406100 (E_RNA) where: Base-Base interactions energy: -341.328 where: short stacking energy: -124.945 Base-Backbone interact. energy: 1.098 local terms energy: -134.176014 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -415.981215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.981215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.742169 (E_RNA) where: Base-Base interactions energy: -271.203 where: short stacking energy: -120.800 Base-Backbone interact. energy: -1.008 local terms energy: -154.531539 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 10.761 (S_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: 187 Temperature: 1.050000 Total energy: -395.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823704 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.924 local terms energy: -135.057423 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -378.923501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.923501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.497396 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -108.782 Base-Backbone interact. energy: 2.462 local terms energy: -129.726683 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -360.516538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.516538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.782216 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.452 local terms energy: -130.708793 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -329.524925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758920 (E_RNA) where: Base-Base interactions energy: -210.793 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.835 local terms energy: -122.131230 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 4.234 (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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -309.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964417 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -77.329 Base-Backbone interact. energy: 3.109 local terms energy: -108.364309 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. 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: -333.338365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.338365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.842286 (E_RNA) where: Base-Base interactions energy: -220.615 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.824 local terms energy: -117.403592 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 5.504 (S_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: 187 Temperature: 1.350000 Total energy: -285.139604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.139604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232273 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.266 local terms energy: -84.879531 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -498.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058142 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -144.563 Base-Backbone interact. energy: -1.513 local terms energy: -149.260754 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 2.182 (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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -462.803098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.803098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.819528 (E_RNA) where: Base-Base interactions energy: -318.016 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.936 local terms energy: -145.867907 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -411.601809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.489468 (E_RNA) where: Base-Base interactions energy: -286.529 where: short stacking energy: -116.307 Base-Backbone interact. energy: -1.325 local terms energy: -128.635097 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 4.888 (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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -391.232853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.232853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.445052 (E_RNA) where: Base-Base interactions energy: -255.535 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.654 local terms energy: -135.256030 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -368.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360985 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -105.072 Base-Backbone interact. energy: 5.943 local terms energy: -133.285499 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -365.329799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.329799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.957689 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -115.367 Base-Backbone interact. energy: -1.498 local terms energy: -104.089937 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 5.628 (S_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: 188 Temperature: 1.200000 Total energy: -326.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.462529 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -79.745 Base-Backbone interact. energy: -1.199 local terms energy: -108.888161 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 2.864 (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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -343.769893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840715 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -94.749 Base-Backbone interact. energy: 1.250 local terms energy: -117.313210 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -290.696761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.696761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.794136 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -85.403 Base-Backbone interact. energy: -1.976 local terms energy: -102.081396 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -300.230398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.230398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873614 (E_RNA) where: Base-Base interactions energy: -196.468 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.132 local terms energy: -110.274523 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 6.643 (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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -513.272651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808751 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.285 local terms energy: -156.307268 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -500.738473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748909 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -132.703 Base-Backbone interact. energy: -1.332 local terms energy: -148.370679 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -396.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.644489 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -109.626 Base-Backbone interact. energy: -1.298 local terms energy: -131.278422 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -383.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910892 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -115.193 Base-Backbone interact. energy: 0.672 local terms energy: -136.588353 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -386.426508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547119 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -118.996 Base-Backbone interact. energy: 0.104 local terms energy: -133.854218 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -353.990947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.541391 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.236 local terms energy: -136.106974 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -333.611154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349949 (E_RNA) where: Base-Base interactions energy: -211.882 where: short stacking energy: -97.500 Base-Backbone interact. energy: -1.157 local terms energy: -121.310835 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -331.662986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.662986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.593481 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.890 local terms energy: -118.685136 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -21.746 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -315.853571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.853571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158701 (E_RNA) where: Base-Base interactions energy: -220.847 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.785 local terms energy: -94.527135 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -309.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.421001 (E_RNA) where: Base-Base interactions energy: -213.748 where: short stacking energy: -89.698 Base-Backbone interact. energy: -1.379 local terms energy: -100.294502 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 6.403 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -509.856311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941566 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.374 local terms energy: -137.452286 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -501.108812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681270 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.533 local terms energy: -144.402676 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 2.572 (S_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: 190 Temperature: 1.000000 Total energy: -421.587664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.587664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109568 (E_RNA) where: Base-Base interactions energy: -293.684 where: short stacking energy: -128.098 Base-Backbone interact. energy: 0.041 local terms energy: -128.467005 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -401.153011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.153011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.974321 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -117.283 Base-Backbone interact. energy: -1.628 local terms energy: -135.829780 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -386.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.414012 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.484 local terms energy: -129.907306 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -382.472140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193693 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.285 local terms energy: -136.602004 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -348.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.288863 (E_RNA) where: Base-Base interactions energy: -219.984 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.741 local terms energy: -129.563429 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -326.631263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.631263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.229447 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.525 local terms energy: -124.079921 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. 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: -318.196797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.877771 (E_RNA) where: Base-Base interactions energy: -213.299 where: short stacking energy: -85.220 Base-Backbone interact. energy: -1.353 local terms energy: -108.225652 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 4.681 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -293.134146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.134146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.703632 (E_RNA) where: Base-Base interactions energy: -189.149 where: short stacking energy: -75.066 Base-Backbone interact. energy: -0.192 local terms energy: -110.362555 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 6.569 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -507.148763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397317 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.140 local terms energy: -155.200989 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -502.007154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.007154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.996804 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -138.995 Base-Backbone interact. energy: 0.869 local terms energy: -144.491736 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.990 (S_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: 191 Temperature: 1.000000 Total energy: -441.143073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.143073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871696 (E_RNA) where: Base-Base interactions energy: -299.498 where: short stacking energy: -120.703 Base-Backbone interact. energy: -1.179 local terms energy: -141.194287 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -381.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.122060 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.815 local terms energy: -127.366639 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -408.437845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.437845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.053629 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -120.053 Base-Backbone interact. energy: -3.099 local terms energy: -122.581259 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 6.616 (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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -348.251450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.251450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619597 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -100.889 Base-Backbone interact. energy: -4.175 local terms energy: -118.153626 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -352.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.496024 (E_RNA) where: Base-Base interactions energy: -217.667 where: short stacking energy: -99.104 Base-Backbone interact. energy: -1.049 local terms energy: -138.780044 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -330.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.720203 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.126 local terms energy: -124.902221 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.565 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -300.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012716 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.452 local terms energy: -109.189773 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 4.941 (S_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: 191 Temperature: 1.350000 Total energy: -288.743226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.743226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.442131 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.591 local terms energy: -101.791697 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -504.311448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.511497 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.022 local terms energy: -141.792748 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -499.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691598 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -135.068 Base-Backbone interact. energy: 2.579 local terms energy: -145.545582 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 2.513 (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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -420.922158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.922158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.777521 (E_RNA) where: Base-Base interactions energy: -289.874 where: short stacking energy: -105.603 Base-Backbone interact. energy: 1.574 local terms energy: -133.477408 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -380.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.007895 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -111.576 Base-Backbone interact. energy: -1.967 local terms energy: -127.774129 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -397.017641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.017641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.199477 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -122.073 Base-Backbone interact. energy: -1.019 local terms energy: -135.484766 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -374.312310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.312310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449467 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.256 local terms energy: -121.281792 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -349.683767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.683767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.766825 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.775 local terms energy: -108.789750 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -322.496515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.868375 (E_RNA) where: Base-Base interactions energy: -214.396 where: short stacking energy: -93.314 Base-Backbone interact. energy: -1.805 local terms energy: -111.667278 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -315.090510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.090510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.797303 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -89.233 Base-Backbone interact. energy: 2.697 local terms energy: -118.134601 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -306.890035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.890035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.385764 (E_RNA) where: Base-Base interactions energy: -214.656 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.455 local terms energy: -95.274820 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 3.496 (S_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: 193 Temperature: 0.900000 Total energy: -480.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884606 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -121.522 Base-Backbone interact. energy: 2.981 local terms energy: -129.948194 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -490.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153797 (E_RNA) where: Base-Base interactions energy: -340.674 where: short stacking energy: -127.079 Base-Backbone interact. energy: 1.120 local terms energy: -152.600557 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -421.883864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.883864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138429 (E_RNA) where: Base-Base interactions energy: -292.481 where: short stacking energy: -114.477 Base-Backbone interact. energy: 0.275 local terms energy: -129.933127 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -415.573971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.573971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.774778 (E_RNA) where: Base-Base interactions energy: -272.451 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.641 local terms energy: -145.683493 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -367.214760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.214760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.676680 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -102.513 Base-Backbone interact. energy: -1.387 local terms energy: -143.648614 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -29.750 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -374.745243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.745243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522520 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -104.892 Base-Backbone interact. energy: -1.516 local terms energy: -124.973899 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -348.053210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.053210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.611037 (E_RNA) where: Base-Base interactions energy: -232.425 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.261 local terms energy: -120.925310 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -301.306994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.306994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.045824 (E_RNA) where: Base-Base interactions energy: -210.116 where: short stacking energy: -74.265 Base-Backbone interact. energy: -1.002 local terms energy: -94.927617 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 4.739 (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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -339.117297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222876 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.573 local terms energy: -114.620395 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 6.106 (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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -288.329898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.942144 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.466 local terms energy: -97.069333 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 4.612 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -503.811461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.811461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482343 (E_RNA) where: Base-Base interactions energy: -353.531 where: short stacking energy: -126.367 Base-Backbone interact. energy: -1.474 local terms energy: -151.477377 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.671 (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: 194 Temperature: 0.950000 Total energy: -494.089789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.089789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.220708 (E_RNA) where: Base-Base interactions energy: -347.671 where: short stacking energy: -116.118 Base-Backbone interact. energy: -1.035 local terms energy: -145.514662 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -427.511696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.511696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822575 (E_RNA) where: Base-Base interactions energy: -282.937 where: short stacking energy: -129.035 Base-Backbone interact. energy: 2.005 local terms energy: -147.890814 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 1.311 (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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -413.182010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.166377 (E_RNA) where: Base-Base interactions energy: -277.221 where: short stacking energy: -117.205 Base-Backbone interact. energy: 0.732 local terms energy: -139.676598 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 2.984 (S_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: -360.884425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025414 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -101.424 Base-Backbone interact. energy: -1.987 local terms energy: -129.840749 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -374.782555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466173 (E_RNA) where: Base-Base interactions energy: -243.207 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.439 local terms energy: -134.820303 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 3.684 (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: 194 Temperature: 1.200000 Total energy: -312.061411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602074 (E_RNA) where: Base-Base interactions energy: -195.318 where: short stacking energy: -79.732 Base-Backbone interact. energy: -0.660 local terms energy: -118.624136 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -320.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328056 (E_RNA) where: Base-Base interactions energy: -207.429 where: short stacking energy: -89.859 Base-Backbone interact. energy: 2.136 local terms energy: -121.035012 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 5.460 (S_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: 194 Temperature: 1.300000 Total energy: -302.667240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.667240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018838 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.771 local terms energy: -111.825543 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -318.527762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.527762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.541538 (E_RNA) where: Base-Base interactions energy: -214.779 where: short stacking energy: -100.049 Base-Backbone interact. energy: -1.287 local terms energy: -105.475409 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -494.923692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063782 (E_RNA) where: Base-Base interactions energy: -357.376 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.329 local terms energy: -139.358465 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 2.140 (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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -472.852496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.852496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.279260 (E_RNA) where: Base-Base interactions energy: -329.068 where: short stacking energy: -123.489 Base-Backbone interact. energy: -1.129 local terms energy: -143.083030 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -409.083198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.083198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.190458 (E_RNA) where: Base-Base interactions energy: -277.593 where: short stacking energy: -102.867 Base-Backbone interact. energy: 1.578 local terms energy: -133.175539 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -375.357848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.357848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.525766 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -102.049 Base-Backbone interact. energy: 6.462 local terms energy: -131.272573 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -407.421937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.421937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549643 (E_RNA) where: Base-Base interactions energy: -279.481 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.446 local terms energy: -129.622387 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -359.247415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.648597 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -97.586 Base-Backbone interact. energy: 2.381 local terms energy: -111.899454 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -326.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807027 (E_RNA) where: Base-Base interactions energy: -210.309 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.853 local terms energy: -122.645403 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 7.710 (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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -315.912269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.373280 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.965 local terms energy: -121.308440 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 6.461 (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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -314.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505664 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.408 local terms energy: -104.479294 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -294.616690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.120916 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -76.054 Base-Backbone interact. energy: 1.519 local terms energy: -106.068354 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -501.594434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378133 (E_RNA) where: Base-Base interactions energy: -354.354 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.815 local terms energy: -149.209128 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.784 (S_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: -478.056795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307187 (E_RNA) where: Base-Base interactions energy: -337.414 where: short stacking energy: -124.764 Base-Backbone interact. energy: 0.754 local terms energy: -141.647486 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -399.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.221131 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -122.248 Base-Backbone interact. energy: 0.608 local terms energy: -136.893517 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 1.985 (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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -405.748060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.748060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.565501 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.397 local terms energy: -142.356151 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -403.404317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.242853 (E_RNA) where: Base-Base interactions energy: -263.538 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.653 local terms energy: -141.052125 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -361.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523731 (E_RNA) where: Base-Base interactions energy: -239.508 where: short stacking energy: -110.739 Base-Backbone interact. energy: 0.035 local terms energy: -127.050943 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 4.893 (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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -335.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.132562 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.876 local terms energy: -124.608257 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -321.851821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.526853 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -97.221 Base-Backbone interact. energy: 0.190 local terms energy: -111.881239 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -17.667 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -321.135981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.135981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.329063 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -92.940 Base-Backbone interact. energy: 1.414 local terms energy: -110.366221 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -300.591403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.591403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.669355 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -91.962 Base-Backbone interact. energy: -0.665 local terms energy: -105.832499 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.462 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -497.665217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.665217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.692322 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -137.193 Base-Backbone interact. energy: 3.142 local terms energy: -144.686880 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -475.706967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.685000 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -127.030 Base-Backbone interact. energy: -1.602 local terms energy: -137.538677 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -414.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.370488 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.213 local terms energy: -146.184976 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 5.673 (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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -397.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100667 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -116.346 Base-Backbone interact. energy: 1.303 local terms energy: -139.513819 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 7.164 (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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -383.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577572 (E_RNA) where: Base-Base interactions energy: -259.812 where: short stacking energy: -107.902 Base-Backbone interact. energy: 1.944 local terms energy: -130.709185 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -371.661660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.661660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.553450 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -112.238 Base-Backbone interact. energy: 0.895 local terms energy: -116.303744 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -346.600084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.120246 (E_RNA) where: Base-Base interactions energy: -228.809 where: short stacking energy: -100.226 Base-Backbone interact. energy: 1.469 local terms energy: -119.779583 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -323.410142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.410142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.538923 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -93.755 Base-Backbone interact. energy: 0.838 local terms energy: -108.327285 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 5.129 (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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -298.765810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.765810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.501004 (E_RNA) where: Base-Base interactions energy: -194.661 where: short stacking energy: -82.004 Base-Backbone interact. energy: -1.102 local terms energy: -103.738075 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -293.010938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.010938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.955657 (E_RNA) where: Base-Base interactions energy: -200.064 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.690 local terms energy: -100.201236 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -507.895431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.552022 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -141.556 Base-Backbone interact. energy: 0.547 local terms energy: -150.081232 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 2.657 (S_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: 198 Temperature: 0.950000 Total energy: -482.992616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.992616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148952 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -132.755 Base-Backbone interact. energy: -1.867 local terms energy: -145.745232 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -411.781102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.781102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.440411 (E_RNA) where: Base-Base interactions energy: -279.057 where: short stacking energy: -118.136 Base-Backbone interact. energy: -1.066 local terms energy: -133.317439 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -400.604694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.604694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.185798 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.665 local terms energy: -134.095945 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 4.581 (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: 198 Temperature: 1.100000 Total energy: -386.007522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.007522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623835 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -124.659 Base-Backbone interact. energy: 0.801 local terms energy: -122.529713 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 2.616 (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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -381.508472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.508472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547368 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -105.031 Base-Backbone interact. energy: -1.387 local terms energy: -110.104754 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -337.346038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.346038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.343141 (E_RNA) where: Base-Base interactions energy: -221.713 where: short stacking energy: -96.010 Base-Backbone interact. energy: -0.613 local terms energy: -122.017344 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 6.997 (S_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: 198 Temperature: 1.250000 Total energy: -337.043831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265244 (E_RNA) where: Base-Base interactions energy: -214.264 where: short stacking energy: -96.666 Base-Backbone interact. energy: 0.849 local terms energy: -128.850989 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -317.581573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.581573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.980216 (E_RNA) where: Base-Base interactions energy: -199.958 where: short stacking energy: -91.337 Base-Backbone interact. energy: 0.480 local terms energy: -119.501908 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -322.400897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.558824 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -87.313 Base-Backbone interact. energy: -1.228 local terms energy: -123.764362 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -498.748301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.090546 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.184 local terms energy: -148.851617 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 3.342 (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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -493.493127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899115 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -126.870 Base-Backbone interact. energy: 2.511 local terms energy: -151.355732 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -425.655411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.247586 (E_RNA) where: Base-Base interactions energy: -288.672 where: short stacking energy: -126.188 Base-Backbone interact. energy: -2.195 local terms energy: -139.380502 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -412.225970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.225970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.202135 (E_RNA) where: Base-Base interactions energy: -275.733 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.642 local terms energy: -142.827190 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 6.976 (S_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: -360.889449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.889449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.987102 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.570 local terms energy: -127.736452 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -394.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067724 (E_RNA) where: Base-Base interactions energy: -294.178 where: short stacking energy: -96.926 Base-Backbone interact. energy: 0.221 local terms energy: -105.110225 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 4.782 (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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -334.607279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.096826 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.583 local terms energy: -130.809474 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 7.490 (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: 199 Temperature: 1.250000 Total energy: -317.712624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.712624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.128914 (E_RNA) where: Base-Base interactions energy: -205.272 where: short stacking energy: -94.545 Base-Backbone interact. energy: 7.353 local terms energy: -126.209704 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -297.859194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.859194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.448782 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -79.431 Base-Backbone interact. energy: 2.150 local terms energy: -105.908526 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 3.590 (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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -292.347242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.347242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.294639 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -81.989 Base-Backbone interact. energy: -1.794 local terms energy: -100.206365 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 5.947 (S_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: 200 Temperature: 0.900000 Total energy: -485.980573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433418 (E_RNA) where: Base-Base interactions energy: -346.211 where: short stacking energy: -130.028 Base-Backbone interact. energy: 0.956 local terms energy: -143.178708 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -486.339079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567128 (E_RNA) where: Base-Base interactions energy: -340.668 where: short stacking energy: -138.468 Base-Backbone interact. energy: -1.038 local terms energy: -144.861144 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -407.721299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.721299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.795038 (E_RNA) where: Base-Base interactions energy: -280.346 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.066 local terms energy: -132.382590 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -379.999428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.999428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.283891 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -103.317 Base-Backbone interact. energy: 4.954 local terms energy: -133.273141 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -416.718713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.001286 (E_RNA) where: Base-Base interactions energy: -290.510 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.535 local terms energy: -132.956261 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -351.533285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.533285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369018 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -101.539 Base-Backbone interact. energy: -1.366 local terms energy: -119.225559 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -356.024124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.024124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.660301 (E_RNA) where: Base-Base interactions energy: -231.035 where: short stacking energy: -102.243 Base-Backbone interact. energy: -1.056 local terms energy: -135.569837 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -351.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432642 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -109.069 Base-Backbone interact. energy: -1.635 local terms energy: -110.351121 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -303.531099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.531099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.546734 (E_RNA) where: Base-Base interactions energy: -199.516 where: short stacking energy: -93.323 Base-Backbone interact. energy: 4.290 local terms energy: -111.320220 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -292.285465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873935 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.538 local terms energy: -117.326172 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -494.164814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.164814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025191 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.338 local terms energy: -145.184404 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 2.860 (S_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: -476.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201677 (E_RNA) where: Base-Base interactions energy: -345.161 where: short stacking energy: -138.848 Base-Backbone interact. energy: -1.236 local terms energy: -130.805317 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -401.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.064420 (E_RNA) where: Base-Base interactions energy: -270.448 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.803 local terms energy: -135.813186 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 5.457 (S_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: 201 Temperature: 1.050000 Total energy: -419.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.389684 (E_RNA) where: Base-Base interactions energy: -295.305 where: short stacking energy: -112.289 Base-Backbone interact. energy: -1.181 local terms energy: -128.903956 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 6.323 (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: 201 Temperature: 1.100000 Total energy: -388.228205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.228205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908534 (E_RNA) where: Base-Base interactions energy: -259.046 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.173 local terms energy: -131.689147 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -350.554546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.554546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752253 (E_RNA) where: Base-Base interactions energy: -228.205 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.613 local terms energy: -121.934223 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -327.929768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.929768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072250 (E_RNA) where: Base-Base interactions energy: -210.606 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.338 local terms energy: -124.127950 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -322.888894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.201571 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.323 local terms energy: -114.166961 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 7.313 (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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -307.068055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.068055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816821 (E_RNA) where: Base-Base interactions energy: -200.086 where: short stacking energy: -78.404 Base-Backbone interact. energy: 0.041 local terms energy: -110.771260 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -330.033608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172678 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.104 local terms energy: -107.281178 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -479.233062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890600 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.952 local terms energy: -142.531312 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.658 (S_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: 202 Temperature: 0.950000 Total energy: -478.947806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828865 (E_RNA) where: Base-Base interactions energy: -345.903 where: short stacking energy: -133.162 Base-Backbone interact. energy: 1.687 local terms energy: -135.613019 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -429.572495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.572495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.434718 (E_RNA) where: Base-Base interactions energy: -291.351 where: short stacking energy: -124.682 Base-Backbone interact. energy: -2.346 local terms energy: -141.737822 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 5.862 (S_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: 202 Temperature: 1.050000 Total energy: -401.945716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765378 (E_RNA) where: Base-Base interactions energy: -269.972 where: short stacking energy: -131.892 Base-Backbone interact. energy: -1.349 local terms energy: -137.444319 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 6.820 (S_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: 202 Temperature: 1.100000 Total energy: -383.026071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.026071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.665255 (E_RNA) where: Base-Base interactions energy: -251.320 where: short stacking energy: -101.866 Base-Backbone interact. energy: 0.137 local terms energy: -134.481883 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -381.887422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.887422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480602 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -105.544 Base-Backbone interact. energy: -1.734 local terms energy: -140.367419 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 1.593 (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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -334.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.111228 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -91.242 Base-Backbone interact. energy: 0.974 local terms energy: -117.464972 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -308.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518435 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -76.256 Base-Backbone interact. energy: -1.324 local terms energy: -118.238916 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. 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: -319.192056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.635717 (E_RNA) where: Base-Base interactions energy: -201.916 where: short stacking energy: -97.041 Base-Backbone interact. energy: 0.487 local terms energy: -119.206860 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -291.530992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.530992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.962587 (E_RNA) where: Base-Base interactions energy: -181.289 where: short stacking energy: -81.318 Base-Backbone interact. energy: -1.133 local terms energy: -115.540944 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -477.948157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.395844 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.975 local terms energy: -150.803417 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -480.759263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023302 (E_RNA) where: Base-Base interactions energy: -338.293 where: short stacking energy: -131.536 Base-Backbone interact. energy: 0.161 local terms energy: -142.890776 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -467.755078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178046 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -134.580 Base-Backbone interact. energy: -1.872 local terms energy: -143.069267 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 3.423 (S_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: 203 Temperature: 1.050000 Total energy: -381.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046912 (E_RNA) where: Base-Base interactions energy: -248.779 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.466 local terms energy: -140.801362 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -29.832 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -370.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.217460 (E_RNA) where: Base-Base interactions energy: -253.919 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.574 local terms energy: -120.724842 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 4.836 (S_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: 203 Temperature: 1.150000 Total energy: -357.452741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.452741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.477559 (E_RNA) where: Base-Base interactions energy: -236.032 where: short stacking energy: -91.932 Base-Backbone interact. energy: -1.498 local terms energy: -126.946727 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -364.693869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.693869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.469495 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -120.387 Base-Backbone interact. energy: -2.261 local terms energy: -123.116700 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -304.410510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.410510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384193 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -85.309 Base-Backbone interact. energy: 1.230 local terms energy: -89.015139 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -320.638545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.638545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955584 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -86.977 Base-Backbone interact. energy: -2.238 local terms energy: -121.207339 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -312.770530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.867557 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -83.086 Base-Backbone interact. energy: -1.469 local terms energy: -96.905520 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 3.097 (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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -495.861377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.132535 (E_RNA) where: Base-Base interactions energy: -352.260 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.145 local terms energy: -143.727087 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -469.933902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559711 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -124.358 Base-Backbone interact. energy: 0.214 local terms energy: -147.025961 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 2.626 (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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -442.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.088184 (E_RNA) where: Base-Base interactions energy: -306.257 where: short stacking energy: -115.938 Base-Backbone interact. energy: -1.588 local terms energy: -139.242984 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 4.383 (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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -386.523937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.523937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853810 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -109.463 Base-Backbone interact. energy: 0.891 local terms energy: -118.455741 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -368.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575153 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -103.901 Base-Backbone interact. energy: -1.915 local terms energy: -120.004793 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -363.589286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.891701 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -88.479 Base-Backbone interact. energy: 0.482 local terms energy: -122.041099 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -372.472337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789781 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.375 local terms energy: -119.767632 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 1.317 (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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -352.119969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.119969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.713290 (E_RNA) where: Base-Base interactions energy: -231.856 where: short stacking energy: -102.439 Base-Backbone interact. energy: -1.817 local terms energy: -119.039460 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -319.995187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.353262 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -93.650 Base-Backbone interact. energy: -1.964 local terms energy: -113.740508 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -319.550080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.945966 (E_RNA) where: Base-Base interactions energy: -210.078 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.434 local terms energy: -116.434062 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 7.396 (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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -490.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.026342 (E_RNA) where: Base-Base interactions energy: -343.847 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.983 local terms energy: -146.196442 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -458.758906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044956 (E_RNA) where: Base-Base interactions energy: -323.546 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.393 local terms energy: -138.105782 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 3.286 (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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -451.528999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.336013 (E_RNA) where: Base-Base interactions energy: -311.493 where: short stacking energy: -113.484 Base-Backbone interact. energy: 0.525 local terms energy: -142.368182 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -403.423229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.814845 (E_RNA) where: Base-Base interactions energy: -273.036 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.686 local terms energy: -137.092530 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -367.579157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.579157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796829 (E_RNA) where: Base-Base interactions energy: -245.620 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.100 local terms energy: -127.076782 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 5.218 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -365.363868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.363868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444482 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -98.384 Base-Backbone interact. energy: 2.074 local terms energy: -125.523431 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -337.058840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.558276 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -102.034 Base-Backbone interact. energy: -2.151 local terms energy: -114.990693 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -337.389218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.265508 (E_RNA) where: Base-Base interactions energy: -224.484 where: short stacking energy: -93.917 Base-Backbone interact. energy: 0.899 local terms energy: -114.680908 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -313.906925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.906925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.580105 (E_RNA) where: Base-Base interactions energy: -209.392 where: short stacking energy: -87.240 Base-Backbone interact. energy: 1.623 local terms energy: -107.810954 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -329.192519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.192519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.229034 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.336 local terms energy: -110.174356 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 6.037 (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: 206 Temperature: 0.900000 Total energy: -500.832298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162626 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.209 local terms energy: -140.128416 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -457.102623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.162280 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -122.926 Base-Backbone interact. energy: -1.433 local terms energy: -143.273424 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -402.246090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.246090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.564718 (E_RNA) where: Base-Base interactions energy: -260.093 where: short stacking energy: -117.925 Base-Backbone interact. energy: -1.465 local terms energy: -147.006744 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -432.677589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.677589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.989494 (E_RNA) where: Base-Base interactions energy: -303.505 where: short stacking energy: -124.132 Base-Backbone interact. energy: -1.585 local terms energy: -127.899249 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -382.024057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345872 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -113.680 Base-Backbone interact. energy: -2.145 local terms energy: -148.903833 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 7.322 (S_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: 206 Temperature: 1.150000 Total energy: -380.898487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.248704 (E_RNA) where: Base-Base interactions energy: -250.370 where: short stacking energy: -107.862 Base-Backbone interact. energy: 1.056 local terms energy: -134.934520 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -344.224744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818862 (E_RNA) where: Base-Base interactions energy: -240.202 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.725 local terms energy: -103.891259 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -331.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753217 (E_RNA) where: Base-Base interactions energy: -227.274 where: short stacking energy: -98.721 Base-Backbone interact. energy: 5.585 local terms energy: -110.064018 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.702 (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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -319.638613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.638613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.184044 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.676 local terms energy: -119.166012 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -294.214068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.214068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.584796 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -86.198 Base-Backbone interact. energy: 1.549 local terms energy: -102.611639 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -498.831839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.831839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.226214 (E_RNA) where: Base-Base interactions energy: -367.128 where: short stacking energy: -141.870 Base-Backbone interact. energy: 0.237 local terms energy: -132.335143 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -463.532848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.785202 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.296 local terms energy: -154.370582 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -419.326243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.326243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.093140 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.883 local terms energy: -127.948933 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 6.767 (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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -441.512273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.512273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735953 (E_RNA) where: Base-Base interactions energy: -302.766 where: short stacking energy: -116.548 Base-Backbone interact. energy: -1.062 local terms energy: -137.908258 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -380.315582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.315582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.013506 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.835 local terms energy: -130.217434 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 2.698 (S_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: 207 Temperature: 1.150000 Total energy: -350.685590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.685590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824907 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -86.283 Base-Backbone interact. energy: 0.190 local terms energy: -113.259751 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -360.163482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585888 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -105.520 Base-Backbone interact. energy: 0.216 local terms energy: -123.706001 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -315.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.260777 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -78.429 Base-Backbone interact. energy: 5.974 local terms energy: -117.717245 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -302.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591887 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -89.274 Base-Backbone interact. energy: -0.825 local terms energy: -106.777382 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -288.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.658324 (E_RNA) where: Base-Base interactions energy: -194.421 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.645 local terms energy: -103.591642 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -17.463 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -496.971001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.971001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.393127 (E_RNA) where: Base-Base interactions energy: -358.918 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.234 local terms energy: -138.240818 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -458.807825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.807825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.409468 (E_RNA) where: Base-Base interactions energy: -326.962 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.472 local terms energy: -134.975162 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -448.704984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.081732 (E_RNA) where: Base-Base interactions energy: -300.733 where: short stacking energy: -122.677 Base-Backbone interact. energy: 1.071 local terms energy: -149.419554 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -409.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930713 (E_RNA) where: Base-Base interactions energy: -281.051 where: short stacking energy: -123.180 Base-Backbone interact. energy: 0.133 local terms energy: -133.012317 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 4.730 (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: 208 Temperature: 1.100000 Total energy: -375.479621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463758 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -115.373 Base-Backbone interact. energy: 0.094 local terms energy: -114.550007 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 2.984 (S_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: 208 Temperature: 1.150000 Total energy: -363.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.014481 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -99.994 Base-Backbone interact. energy: 0.440 local terms energy: -127.842410 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -359.430133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.430133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.216535 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -94.995 Base-Backbone interact. energy: 0.317 local terms energy: -135.367988 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -331.087702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.087702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.392522 (E_RNA) where: Base-Base interactions energy: -215.151 where: short stacking energy: -114.121 Base-Backbone interact. energy: 5.077 local terms energy: -122.318936 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -321.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.732327 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -88.218 Base-Backbone interact. energy: 2.848 local terms energy: -109.501103 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 2.332 (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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -301.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808718 (E_RNA) where: Base-Base interactions energy: -200.552 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.606 local terms energy: -101.651363 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -488.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304796 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.604 local terms energy: -146.799808 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -459.932963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.932963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.010210 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -135.496 Base-Backbone interact. energy: -3.014 local terms energy: -141.468580 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -468.375072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.040325 (E_RNA) where: Base-Base interactions energy: -329.102 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.930 local terms energy: -141.008220 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -418.442349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.442349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.569323 (E_RNA) where: Base-Base interactions energy: -289.563 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.700 local terms energy: -133.305687 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -357.775020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.009144 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -94.988 Base-Backbone interact. energy: -1.408 local terms energy: -111.164807 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -346.337623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551888 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -96.602 Base-Backbone interact. energy: -1.102 local terms energy: -115.841641 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 1.214 (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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -351.195809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.195809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345002 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -94.894 Base-Backbone interact. energy: 0.080 local terms energy: -109.381378 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -333.189678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.189678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361809 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -91.398 Base-Backbone interact. energy: 1.468 local terms energy: -109.197721 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -336.334065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.894902 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -94.326 Base-Backbone interact. energy: -0.297 local terms energy: -116.809317 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -303.979502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.979502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.876148 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -88.373 Base-Backbone interact. energy: 4.839 local terms energy: -98.357464 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -487.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663685 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -126.991 Base-Backbone interact. energy: 0.479 local terms energy: -152.176648 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -469.775319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192875 (E_RNA) where: Base-Base interactions energy: -325.441 where: short stacking energy: -126.704 Base-Backbone interact. energy: 0.978 local terms energy: -145.730676 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -472.153757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197696 (E_RNA) where: Base-Base interactions energy: -342.229 where: short stacking energy: -124.386 Base-Backbone interact. energy: 2.362 local terms energy: -134.330699 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -423.764710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.369295 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -135.380 Base-Backbone interact. energy: 0.204 local terms energy: -134.845499 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 5.605 (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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -373.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.891203 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -114.577 Base-Backbone interact. energy: -1.889 local terms energy: -123.040764 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -360.963502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.963502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.421492 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -90.208 Base-Backbone interact. energy: 0.678 local terms energy: -114.578533 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 1.458 (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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -341.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.289513 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.479 local terms energy: -121.029265 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 2.283 (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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -327.646676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.646676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.264150 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -92.082 Base-Backbone interact. energy: -1.143 local terms energy: -104.511142 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -312.021824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520601 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -89.647 Base-Backbone interact. energy: 3.404 local terms energy: -101.611030 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -305.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.175367 (E_RNA) where: Base-Base interactions energy: -194.216 where: short stacking energy: -96.344 Base-Backbone interact. energy: 1.626 local terms energy: -115.585808 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 2.538 (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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -479.764655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.764655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439505 (E_RNA) where: Base-Base interactions energy: -339.614 where: short stacking energy: -117.815 Base-Backbone interact. energy: 2.735 local terms energy: -143.560571 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -472.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853532 (E_RNA) where: Base-Base interactions energy: -323.172 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.427 local terms energy: -151.254809 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 2.453 (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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -474.306204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.306204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739251 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -123.966 Base-Backbone interact. energy: -1.201 local terms energy: -150.271825 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 5.433 (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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -382.659004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.659004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301616 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -111.708 Base-Backbone interact. energy: 0.138 local terms energy: -126.352676 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -377.912798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850775 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.163 local terms energy: -133.650442 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 3.938 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -367.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.108938 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -98.570 Base-Backbone interact. energy: 1.131 local terms energy: -125.459225 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -348.130137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.130137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871842 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.711 local terms energy: -131.666602 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. 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: -333.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.945783 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -96.216 Base-Backbone interact. energy: 2.741 local terms energy: -126.070723 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -328.185439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.185439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.435747 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.227 local terms energy: -123.254099 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -299.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.007709 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -80.339 Base-Backbone interact. energy: 2.697 local terms energy: -114.088824 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -502.566467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094535 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.391 local terms energy: -152.609040 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -468.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.550946 (E_RNA) where: Base-Base interactions energy: -337.284 where: short stacking energy: -129.870 Base-Backbone interact. energy: 2.462 local terms energy: -135.728970 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 2.529 (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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -469.742317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.742317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817646 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -119.996 Base-Backbone interact. energy: -2.216 local terms energy: -140.989706 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 5.075 (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: 212 Temperature: 1.050000 Total energy: -385.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510429 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -128.799 Base-Backbone interact. energy: 1.943 local terms energy: -123.162043 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -381.158114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892330 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -116.503 Base-Backbone interact. energy: 0.574 local terms energy: -135.550233 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -30.555 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -370.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024708 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -100.214 Base-Backbone interact. energy: -1.622 local terms energy: -127.992494 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -20.926 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -335.765513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.171118 (E_RNA) where: Base-Base interactions energy: -214.400 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.529 local terms energy: -122.241360 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -329.178776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.178776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252289 (E_RNA) where: Base-Base interactions energy: -212.902 where: short stacking energy: -91.802 Base-Backbone interact. energy: -1.201 local terms energy: -116.149415 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -304.929349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.929349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.754185 (E_RNA) where: Base-Base interactions energy: -214.478 where: short stacking energy: -86.217 Base-Backbone interact. energy: 2.619 local terms energy: -93.895846 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -306.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.186595 (E_RNA) where: Base-Base interactions energy: -194.572 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.969 local terms energy: -113.644835 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -499.084449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.084449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533641 (E_RNA) where: Base-Base interactions energy: -353.797 where: short stacking energy: -129.425 Base-Backbone interact. energy: -1.319 local terms energy: -144.417426 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -494.990551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.990551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830050 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -137.256 Base-Backbone interact. energy: -2.319 local terms energy: -142.104990 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 5.839 (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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -466.413818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.413818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664975 (E_RNA) where: Base-Base interactions energy: -321.142 where: short stacking energy: -125.545 Base-Backbone interact. energy: -1.156 local terms energy: -147.367164 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -386.737040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.737040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.898738 (E_RNA) where: Base-Base interactions energy: -264.102 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.516 local terms energy: -130.280884 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -391.243680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.243680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.723284 (E_RNA) where: Base-Base interactions energy: -262.176 where: short stacking energy: -118.167 Base-Backbone interact. energy: 0.303 local terms energy: -129.850870 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -373.942953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.942953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.955904 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -110.590 Base-Backbone interact. energy: 0.429 local terms energy: -116.713138 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -24.224 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -348.757299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.757299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.083594 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -95.302 Base-Backbone interact. energy: 0.122 local terms energy: -122.087284 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -331.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048566 (E_RNA) where: Base-Base interactions energy: -236.090 where: short stacking energy: -94.449 Base-Backbone interact. energy: 0.374 local terms energy: -96.332298 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -317.435518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.435518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.696952 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -97.285 Base-Backbone interact. energy: 0.232 local terms energy: -115.173979 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -306.812066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.812066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.118888 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -95.833 Base-Backbone interact. energy: 2.850 local terms energy: -101.655479 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -500.740835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.740835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061994 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -132.011 Base-Backbone interact. energy: -1.476 local terms energy: -146.793185 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -34.219 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -493.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976741 (E_RNA) where: Base-Base interactions energy: -350.317 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.500 local terms energy: -143.159944 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -448.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242379 (E_RNA) where: Base-Base interactions energy: -313.758 where: short stacking energy: -130.304 Base-Backbone interact. energy: 3.232 local terms energy: -140.715844 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -384.956269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.956269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.647805 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -102.427 Base-Backbone interact. energy: -1.759 local terms energy: -134.238118 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 6.692 (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: 214 Temperature: 1.100000 Total energy: -397.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.104716 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -108.311 Base-Backbone interact. energy: 1.673 local terms energy: -130.277489 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -396.255365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.830337 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -107.249 Base-Backbone interact. energy: 0.506 local terms energy: -127.398413 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -332.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086100 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.450 local terms energy: -107.643555 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -331.339165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.257811 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.257 local terms energy: -101.758635 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -323.720181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.720181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813937 (E_RNA) where: Base-Base interactions energy: -217.881 where: short stacking energy: -93.197 Base-Backbone interact. energy: -2.318 local terms energy: -105.614211 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 2.094 (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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -289.356849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.531643 (E_RNA) where: Base-Base interactions energy: -193.555 where: short stacking energy: -82.153 Base-Backbone interact. energy: 3.633 local terms energy: -108.609917 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -12.514 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -508.402331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.500357 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -133.083 Base-Backbone interact. energy: -1.762 local terms energy: -151.744876 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 5.098 (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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -505.440953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906305 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -137.618 Base-Backbone interact. energy: -1.165 local terms energy: -141.835597 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -450.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773292 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -134.909 Base-Backbone interact. energy: 1.745 local terms energy: -138.069359 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 2.305 (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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -411.370461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178001 (E_RNA) where: Base-Base interactions energy: -266.228 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.826 local terms energy: -148.123944 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 3.808 (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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -384.386403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.386403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.803011 (E_RNA) where: Base-Base interactions energy: -253.909 where: short stacking energy: -113.393 Base-Backbone interact. energy: 0.175 local terms energy: -132.068399 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -409.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.201121 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -115.847 Base-Backbone interact. energy: -1.679 local terms energy: -134.826090 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -345.031491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.760754 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -97.747 Base-Backbone interact. energy: 1.308 local terms energy: -105.048426 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -320.151072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.151072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661497 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -86.716 Base-Backbone interact. energy: -2.220 local terms energy: -109.352565 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -12.789 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -319.089942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.089942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.255853 (E_RNA) where: Base-Base interactions energy: -219.833 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.226 local terms energy: -99.196380 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -312.638743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.638743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.876305 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -79.144 Base-Backbone interact. energy: 7.290 local terms energy: -109.131496 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -497.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008013 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.934 local terms energy: -146.526286 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -494.691640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165045 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -135.590 Base-Backbone interact. energy: -1.794 local terms energy: -143.018160 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 7.473 (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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -417.071451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.071451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.418160 (E_RNA) where: Base-Base interactions energy: -270.785 where: short stacking energy: -120.290 Base-Backbone interact. energy: -1.409 local terms energy: -147.223219 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -429.598601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.598601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.093566 (E_RNA) where: Base-Base interactions energy: -300.370 where: short stacking energy: -125.202 Base-Backbone interact. energy: 2.489 local terms energy: -134.213010 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -406.194438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.194438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269157 (E_RNA) where: Base-Base interactions energy: -283.887 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.726 local terms energy: -122.656717 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -379.388095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.388095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441516 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.416 local terms energy: -111.558646 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -375.068942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256036 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.773 local terms energy: -115.431017 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -317.138761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597979 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -79.263 Base-Backbone interact. energy: 3.184 local terms energy: -109.293905 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -302.674192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.674192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.082335 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.734 local terms energy: -111.123376 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 6.408 (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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -306.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.570598 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.644 local terms energy: -104.742304 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.918 (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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -502.112433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.112433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413567 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.626 local terms energy: -148.350672 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -480.240984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428791 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -120.555 Base-Backbone interact. energy: -1.148 local terms energy: -144.750066 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 3.188 (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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -393.251998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.251998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.401657 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -112.745 Base-Backbone interact. energy: -1.170 local terms energy: -134.617321 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 6.150 (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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -452.731467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.731467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.551015 (E_RNA) where: Base-Base interactions energy: -309.653 where: short stacking energy: -127.117 Base-Backbone interact. energy: 0.831 local terms energy: -146.729218 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -420.081943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.081943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.089908 (E_RNA) where: Base-Base interactions energy: -288.898 where: short stacking energy: -124.391 Base-Backbone interact. energy: -2.866 local terms energy: -134.325229 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -369.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.288034 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.660 local terms energy: -125.634375 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -366.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.120346 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -107.695 Base-Backbone interact. energy: -1.799 local terms energy: -114.102420 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -309.846309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.846309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.238058 (E_RNA) where: Base-Base interactions energy: -214.933 where: short stacking energy: -93.550 Base-Backbone interact. energy: -1.200 local terms energy: -100.105553 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -291.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.104055 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.747 local terms energy: -101.171837 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -283.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.137023 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -81.807 Base-Backbone interact. energy: -1.549 local terms energy: -82.529009 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -498.219542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343907 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -129.858 Base-Backbone interact. energy: 0.541 local terms energy: -144.208153 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -465.663190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512398 (E_RNA) where: Base-Base interactions energy: -326.542 where: short stacking energy: -123.361 Base-Backbone interact. energy: 3.375 local terms energy: -147.344959 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -462.628959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.213151 (E_RNA) where: Base-Base interactions energy: -326.373 where: short stacking energy: -121.096 Base-Backbone interact. energy: 1.290 local terms energy: -140.129842 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 2.584 (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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -395.699620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.699620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.811052 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.295 local terms energy: -137.634897 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -401.630731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775815 (E_RNA) where: Base-Base interactions energy: -278.392 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.189 local terms energy: -123.194553 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -373.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.702193 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -99.916 Base-Backbone interact. energy: 1.216 local terms energy: -118.469916 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -337.791544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.791544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.197388 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -109.772 Base-Backbone interact. energy: 0.321 local terms energy: -109.932746 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -305.191790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.191790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.283329 (E_RNA) where: Base-Base interactions energy: -209.588 where: short stacking energy: -80.743 Base-Backbone interact. energy: 1.499 local terms energy: -98.194039 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -285.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.307816 (E_RNA) where: Base-Base interactions energy: -183.995 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.463 local terms energy: -101.849505 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -308.691821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.691821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865198 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -83.759 Base-Backbone interact. energy: 2.297 local terms energy: -108.647229 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -505.935226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033187 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -130.098 Base-Backbone interact. energy: -1.042 local terms energy: -149.503315 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -473.151511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.151511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488300 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.631 local terms energy: -134.631920 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -455.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370201 (E_RNA) where: Base-Base interactions energy: -335.781 where: short stacking energy: -133.202 Base-Backbone interact. energy: 2.754 local terms energy: -126.343298 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -441.965948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.965948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.080824 (E_RNA) where: Base-Base interactions energy: -305.104 where: short stacking energy: -127.655 Base-Backbone interact. energy: 0.557 local terms energy: -137.533812 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -374.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.676615 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -114.977 Base-Backbone interact. energy: 0.475 local terms energy: -129.298266 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 4.635 (S_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: 219 Temperature: 1.150000 Total energy: -365.580238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.264192 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.150 local terms energy: -128.653172 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -346.677894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.998404 (E_RNA) where: Base-Base interactions energy: -227.752 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.314 local terms energy: -118.932565 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -306.704313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.964782 (E_RNA) where: Base-Base interactions energy: -201.444 where: short stacking energy: -81.885 Base-Backbone interact. energy: 2.064 local terms energy: -107.585348 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -292.631428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.631428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.460890 (E_RNA) where: Base-Base interactions energy: -184.779 where: short stacking energy: -63.835 Base-Backbone interact. energy: 0.152 local terms energy: -109.833425 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -298.131624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019199 (E_RNA) where: Base-Base interactions energy: -194.138 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.742 local terms energy: -107.139637 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -474.586004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.586004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038864 (E_RNA) where: Base-Base interactions energy: -333.884 where: short stacking energy: -133.201 Base-Backbone interact. energy: 0.284 local terms energy: -143.438846 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -484.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.875989 (E_RNA) where: Base-Base interactions energy: -352.255 where: short stacking energy: -133.064 Base-Backbone interact. energy: 2.307 local terms energy: -134.927473 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -425.458951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.068321 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -128.013 Base-Backbone interact. energy: 0.561 local terms energy: -141.854622 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 4.609 (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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -421.379068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.379068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.265359 (E_RNA) where: Base-Base interactions energy: -295.126 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.465 local terms energy: -129.674855 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 3.886 (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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -375.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978389 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -118.193 Base-Backbone interact. energy: -1.377 local terms energy: -113.280012 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 5.735 (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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -381.678759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.678759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446236 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -102.749 Base-Backbone interact. energy: 1.330 local terms energy: -112.173453 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -369.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.445354 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -96.577 Base-Backbone interact. energy: 0.379 local terms energy: -121.713579 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -332.613030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.613030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636032 (E_RNA) where: Base-Base interactions energy: -218.478 where: short stacking energy: -83.735 Base-Backbone interact. energy: -1.263 local terms energy: -116.894851 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -309.782641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.211326 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.826 local terms energy: -106.231359 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.743 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -287.471551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.471551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983736 (E_RNA) where: Base-Base interactions energy: -205.632 where: short stacking energy: -70.958 Base-Backbone interact. energy: 4.352 local terms energy: -89.703513 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -484.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466661 (E_RNA) where: Base-Base interactions energy: -332.906 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.745 local terms energy: -153.815158 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 2.751 (S_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: 221 Temperature: 0.950000 Total energy: -467.621349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825519 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.438 local terms energy: -138.366492 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -400.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922830 (E_RNA) where: Base-Base interactions energy: -277.872 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.408 local terms energy: -128.643261 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -410.501126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.501126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150035 (E_RNA) where: Base-Base interactions energy: -275.306 where: short stacking energy: -121.833 Base-Backbone interact. energy: -1.713 local terms energy: -140.130828 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -377.882672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.382134 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -114.153 Base-Backbone interact. energy: 0.058 local terms energy: -133.326888 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -342.166140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.813274 (E_RNA) where: Base-Base interactions energy: -219.472 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.556 local terms energy: -122.785715 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -380.275801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.275801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673707 (E_RNA) where: Base-Base interactions energy: -279.107 where: short stacking energy: -102.709 Base-Backbone interact. energy: 5.066 local terms energy: -106.632586 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -329.051793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.051793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.754806 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -93.754 Base-Backbone interact. energy: -1.641 local terms energy: -114.464946 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -310.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.150655 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -87.916 Base-Backbone interact. energy: -1.197 local terms energy: -105.151252 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -17.488 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -297.898686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.898686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839889 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.181 local terms energy: -109.224211 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -488.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799308 (E_RNA) where: Base-Base interactions energy: -347.557 where: short stacking energy: -135.647 Base-Backbone interact. energy: 0.352 local terms energy: -143.594947 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -480.131666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.620930 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -119.278 Base-Backbone interact. energy: 0.932 local terms energy: -146.146834 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -437.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.127107 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.776 local terms energy: -139.365919 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -388.156073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.876896 (E_RNA) where: Base-Base interactions energy: -266.192 where: short stacking energy: -116.837 Base-Backbone interact. energy: -2.137 local terms energy: -124.548071 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 4.721 (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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -366.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762338 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -125.295 Base-Backbone interact. energy: 2.895 local terms energy: -116.250237 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -345.852341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.852341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.849844 (E_RNA) where: Base-Base interactions energy: -222.349 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.703 local terms energy: -127.797683 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 4.998 (S_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: 222 Temperature: 1.200000 Total energy: -381.994088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.994088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445651 (E_RNA) where: Base-Base interactions energy: -283.814 where: short stacking energy: -113.302 Base-Backbone interact. energy: -1.505 local terms energy: -97.126750 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -326.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.694510 (E_RNA) where: Base-Base interactions energy: -215.997 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.865 local terms energy: -110.832658 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -328.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.828429 (E_RNA) where: Base-Base interactions energy: -225.239 where: short stacking energy: -99.641 Base-Backbone interact. energy: -1.301 local terms energy: -107.288723 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -304.636364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.327300 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -91.396 Base-Backbone interact. energy: 1.296 local terms energy: -107.767086 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 6.691 (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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -474.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.317333 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -133.919 Base-Backbone interact. energy: 0.857 local terms energy: -146.418700 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 2.842 (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: 223 Temperature: 0.950000 Total energy: -469.485599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.485599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774406 (E_RNA) where: Base-Base interactions energy: -332.694 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.994 local terms energy: -136.086393 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -441.053594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.053594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.849673 (E_RNA) where: Base-Base interactions energy: -311.926 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.639 local terms energy: -134.285531 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 5.796 (S_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: 223 Temperature: 1.050000 Total energy: -401.994033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.709495 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.502 local terms energy: -149.321160 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 6.715 (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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -364.845328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.845328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007076 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.205 local terms energy: -112.487510 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -344.855540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.855540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217147 (E_RNA) where: Base-Base interactions energy: -232.173 where: short stacking energy: -119.402 Base-Backbone interact. energy: 2.635 local terms energy: -116.678929 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -361.301675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.301675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.708763 (E_RNA) where: Base-Base interactions energy: -235.414 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.592 local terms energy: -125.702376 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -317.082482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.082482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.827582 (E_RNA) where: Base-Base interactions energy: -210.893 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.641 local terms energy: -115.292942 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -19.017 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -322.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935265 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.991 local terms energy: -120.285614 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -288.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072192 (E_RNA) where: Base-Base interactions energy: -190.069 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.476 local terms energy: -103.526484 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 5.835 (S_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: 224 Temperature: 0.900000 Total energy: -493.664351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.924853 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -141.181 Base-Backbone interact. energy: 0.941 local terms energy: -151.552417 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -447.387553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.387553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.537004 (E_RNA) where: Base-Base interactions energy: -307.221 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.550 local terms energy: -142.766425 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -449.972601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.972601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221855 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -124.746 Base-Backbone interact. energy: 1.455 local terms energy: -141.994076 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 6.249 (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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -402.716197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.158969 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -121.801 Base-Backbone interact. energy: -1.146 local terms energy: -142.948373 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 6.443 (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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -378.532173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.532173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994161 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -113.531 Base-Backbone interact. energy: -2.218 local terms energy: -123.930750 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -394.264862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.264862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842107 (E_RNA) where: Base-Base interactions energy: -278.182 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.282 local terms energy: -116.378543 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -338.958991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.572474 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.762 local terms energy: -114.211522 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 3.613 (S_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: 224 Temperature: 1.250000 Total energy: -337.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847517 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -90.845 Base-Backbone interact. energy: 0.056 local terms energy: -114.898990 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -318.694013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.694013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.804414 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -90.996 Base-Backbone interact. energy: 3.223 local terms energy: -115.842457 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -314.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.048448 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -87.611 Base-Backbone interact. energy: -1.421 local terms energy: -107.609452 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 3.698 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -505.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.856462 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.274 local terms energy: -137.363606 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -429.006243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.006243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.542059 (E_RNA) where: Base-Base interactions energy: -292.572 where: short stacking energy: -128.926 Base-Backbone interact. energy: 0.894 local terms energy: -144.864293 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -447.285314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.036295 (E_RNA) where: Base-Base interactions energy: -316.773 where: short stacking energy: -130.974 Base-Backbone interact. energy: 1.196 local terms energy: -134.460158 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 2.751 (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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -377.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.709821 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -112.801 Base-Backbone interact. energy: -1.650 local terms energy: -119.108557 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.557 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -360.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478718 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.276 local terms energy: -126.188638 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -379.842276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.842276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309964 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -102.270 Base-Backbone interact. energy: -1.282 local terms energy: -112.966757 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -364.877034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.191712 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.202 local terms energy: -117.588410 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -328.966116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.466280 (E_RNA) where: Base-Base interactions energy: -222.779 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.024 local terms energy: -108.663220 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -313.969418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.969418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.883353 (E_RNA) where: Base-Base interactions energy: -194.985 where: short stacking energy: -78.216 Base-Backbone interact. energy: 0.466 local terms energy: -122.363865 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -322.305290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.305290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.822838 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -87.863 Base-Backbone interact. energy: 0.333 local terms energy: -123.455945 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -491.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160077 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -115.518 Base-Backbone interact. energy: -2.569 local terms energy: -130.181279 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -410.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.420584 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.721 local terms energy: -142.816363 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -446.648469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.648469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.572251 (E_RNA) where: Base-Base interactions energy: -320.265 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.871 local terms energy: -129.178219 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -364.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017444 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.982 local terms energy: -136.401791 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -377.505901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.946608 (E_RNA) where: Base-Base interactions energy: -255.212 where: short stacking energy: -102.108 Base-Backbone interact. energy: 0.343 local terms energy: -123.077166 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -343.361847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.361847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918991 (E_RNA) where: Base-Base interactions energy: -227.763 where: short stacking energy: -95.769 Base-Backbone interact. energy: -1.067 local terms energy: -117.088518 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -338.110286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.899312 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.603 local terms energy: -107.435438 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -365.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425796 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.208 local terms energy: -119.857578 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -323.059834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.598538 (E_RNA) where: Base-Base interactions energy: -208.005 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.605 local terms energy: -122.988263 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -17.293 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -289.569354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.590813 (E_RNA) where: Base-Base interactions energy: -187.221 where: short stacking energy: -87.823 Base-Backbone interact. energy: -1.227 local terms energy: -111.143078 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -13.326 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -511.044411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298259 (E_RNA) where: Base-Base interactions energy: -366.449 where: short stacking energy: -126.445 Base-Backbone interact. energy: -2.574 local terms energy: -142.275244 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -450.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027564 (E_RNA) where: Base-Base interactions energy: -304.562 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.604 local terms energy: -147.861737 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 2.526 (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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -438.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.945285 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.267 local terms energy: -131.878425 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -415.011518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.011518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.179637 (E_RNA) where: Base-Base interactions energy: -270.012 where: short stacking energy: -113.102 Base-Backbone interact. energy: -1.554 local terms energy: -144.613165 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -368.247421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.247421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.336285 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.700 local terms energy: -138.289736 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -390.588322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.092981 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -117.676 Base-Backbone interact. energy: -2.710 local terms energy: -144.953725 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 11.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -362.992606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.992606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175130 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -95.823 Base-Backbone interact. energy: 0.977 local terms energy: -134.869241 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -322.984699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.646264 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -84.669 Base-Backbone interact. energy: 0.059 local terms energy: -112.545942 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -334.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.784302 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.549 local terms energy: -101.170224 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -299.948083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.110114 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.054 local terms energy: -109.997662 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -21.786 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -512.462907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.462907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896709 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.977 local terms energy: -148.667981 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -446.350630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.350630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636114 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.235 local terms energy: -146.648318 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -420.710503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.710503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.922659 (E_RNA) where: Base-Base interactions energy: -281.117 where: short stacking energy: -110.954 Base-Backbone interact. energy: -1.879 local terms energy: -138.926786 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -416.561098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.561098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.787162 (E_RNA) where: Base-Base interactions energy: -288.261 where: short stacking energy: -118.488 Base-Backbone interact. energy: -2.616 local terms energy: -132.910064 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -381.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234457 (E_RNA) where: Base-Base interactions energy: -255.800 where: short stacking energy: -108.345 Base-Backbone interact. energy: -1.846 local terms energy: -127.587693 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 4.063 (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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -368.694389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039435 (E_RNA) where: Base-Base interactions energy: -233.555 where: short stacking energy: -97.668 Base-Backbone interact. energy: -1.356 local terms energy: -137.128900 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 3.345 (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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -355.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.870603 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -115.070 Base-Backbone interact. energy: -1.459 local terms energy: -118.047248 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -300.183035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.183035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.028818 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.490 local terms energy: -112.867400 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 6.846 (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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -307.642048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.642048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.797855 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -98.436 Base-Backbone interact. energy: 0.576 local terms energy: -113.462003 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -305.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.295514 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.511 local terms energy: -117.793565 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -16.031 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: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -521.431416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.431416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522292 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -135.294 Base-Backbone interact. energy: -1.104 local terms energy: -146.790200 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -439.698722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.698722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.803363 (E_RNA) where: Base-Base interactions energy: -296.681 where: short stacking energy: -135.445 Base-Backbone interact. energy: 3.726 local terms energy: -148.848430 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -422.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.548360 (E_RNA) where: Base-Base interactions energy: -291.897 where: short stacking energy: -124.730 Base-Backbone interact. energy: -2.592 local terms energy: -129.059279 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.832 (S_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: 229 Temperature: 1.050000 Total energy: -401.790256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.790256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.840573 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -122.328 Base-Backbone interact. energy: 0.191 local terms energy: -134.421149 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -375.111958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314608 (E_RNA) where: Base-Base interactions energy: -254.098 where: short stacking energy: -117.534 Base-Backbone interact. energy: -1.144 local terms energy: -128.072303 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -366.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.677882 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -107.102 Base-Backbone interact. energy: -1.712 local terms energy: -132.794168 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -341.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813277 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -101.160 Base-Backbone interact. energy: 2.290 local terms energy: -115.748359 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -324.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.386756 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.501 local terms energy: -110.989099 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -297.580558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777152 (E_RNA) where: Base-Base interactions energy: -189.118 where: short stacking energy: -76.773 Base-Backbone interact. energy: -0.941 local terms energy: -110.718332 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 3.197 (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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -303.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.906082 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -94.157 Base-Backbone interact. energy: -1.139 local terms energy: -96.285608 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 6.586 (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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -503.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.709622 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.821 local terms energy: -150.974708 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -440.567132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.567132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828793 (E_RNA) where: Base-Base interactions energy: -305.717 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.025 local terms energy: -137.086833 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -433.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.198370 (E_RNA) where: Base-Base interactions energy: -296.623 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.738 local terms energy: -137.837711 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 1.664 (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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -387.208311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.532806 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.890 local terms energy: -135.886273 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -383.745945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.745945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585916 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.470 local terms energy: -138.798906 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -372.591877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.591877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076990 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.920 local terms energy: -133.790995 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -359.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983038 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -96.695 Base-Backbone interact. energy: -1.046 local terms energy: -117.366097 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 2.426 (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: 230 Temperature: 1.250000 Total energy: -361.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.666570 (E_RNA) where: Base-Base interactions energy: -237.719 where: short stacking energy: -108.950 Base-Backbone interact. energy: -1.217 local terms energy: -126.730713 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 3.667 (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: 230 Temperature: 1.300000 Total energy: -327.120692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.120692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.616055 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -88.348 Base-Backbone interact. energy: -1.020 local terms energy: -118.940418 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 1.495 (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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -302.930098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.930098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.411918 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.749 local terms energy: -103.640220 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -509.726713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.926431 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -129.564 Base-Backbone interact. energy: -0.914 local terms energy: -135.563023 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -463.289575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.575237 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -130.752 Base-Backbone interact. energy: 2.620 local terms energy: -148.044859 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 2.286 (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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -414.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.458998 (E_RNA) where: Base-Base interactions energy: -278.323 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.371 local terms energy: -138.765408 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 3.246 (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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -384.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679107 (E_RNA) where: Base-Base interactions energy: -247.789 where: short stacking energy: -113.875 Base-Backbone interact. energy: -1.046 local terms energy: -136.843973 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -358.523356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.523356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.042638 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -112.839 Base-Backbone interact. energy: -0.726 local terms energy: -123.572640 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -23.561 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -357.796708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.796708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204719 (E_RNA) where: Base-Base interactions energy: -229.962 where: short stacking energy: -101.194 Base-Backbone interact. energy: -1.128 local terms energy: -131.114874 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -331.056658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.542445 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.919 local terms energy: -109.930489 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -376.233468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.233468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593755 (E_RNA) where: Base-Base interactions energy: -267.166 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.016 local terms energy: -112.411321 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 3.360 (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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -334.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.439912 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -89.249 Base-Backbone interact. energy: 0.026 local terms energy: -111.954716 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -291.345538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.345538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.251569 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -84.322 Base-Backbone interact. energy: -1.068 local terms energy: -113.884364 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 6.906 (S_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: 232 Temperature: 0.900000 Total energy: -505.065478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.065478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147887 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.725 local terms energy: -144.268315 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -460.446941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.583373 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.680 local terms energy: -157.046868 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -411.829797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.829797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.756130 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.909 local terms energy: -133.023926 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -380.432250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.753842 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.637 local terms energy: -138.243418 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -357.220910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.220910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446933 (E_RNA) where: Base-Base interactions energy: -241.543 where: short stacking energy: -95.808 Base-Backbone interact. energy: 3.325 local terms energy: -121.228805 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 2.226 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -355.523396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.523396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274897 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -105.024 Base-Backbone interact. energy: 0.980 local terms energy: -120.228934 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -347.102817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.102817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.682896 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -96.979 Base-Backbone interact. energy: 0.416 local terms energy: -111.915133 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 3.580 (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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -357.879777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.879777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210842 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.699 local terms energy: -109.381028 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -315.856999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.856999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.233875 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -89.883 Base-Backbone interact. energy: -1.684 local terms energy: -107.314560 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -302.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.256213 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -87.064 Base-Backbone interact. energy: 0.759 local terms energy: -100.549547 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -502.881206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.367004 (E_RNA) where: Base-Base interactions energy: -357.259 where: short stacking energy: -120.385 Base-Backbone interact. energy: -2.030 local terms energy: -144.078123 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -455.130536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.734860 (E_RNA) where: Base-Base interactions energy: -307.721 where: short stacking energy: -123.222 Base-Backbone interact. energy: -1.200 local terms energy: -147.814083 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 1.604 (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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -424.388301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.442440 (E_RNA) where: Base-Base interactions energy: -293.931 where: short stacking energy: -119.693 Base-Backbone interact. energy: -1.033 local terms energy: -132.478831 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -384.691072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.418630 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -102.270 Base-Backbone interact. energy: 2.062 local terms energy: -128.734296 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -371.875898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.612792 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -111.808 Base-Backbone interact. energy: -2.039 local terms energy: -138.095676 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -352.211536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.211536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.580568 (E_RNA) where: Base-Base interactions energy: -233.331 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.688 local terms energy: -118.561272 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -342.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.362868 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.228 local terms energy: -110.918437 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -328.219060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549171 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.769 local terms energy: -106.568272 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -310.754525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.754525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257835 (E_RNA) where: Base-Base interactions energy: -184.974 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.645 local terms energy: -130.638659 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -315.466579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.466579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.784827 (E_RNA) where: Base-Base interactions energy: -211.278 where: short stacking energy: -93.005 Base-Backbone interact. energy: 1.466 local terms energy: -105.973166 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -477.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.167594 (E_RNA) where: Base-Base interactions energy: -332.381 where: short stacking energy: -146.743 Base-Backbone interact. energy: -1.578 local terms energy: -146.208642 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 2.270 (S_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: 234 Temperature: 0.950000 Total energy: -487.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815708 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -115.999 Base-Backbone interact. energy: -1.596 local terms energy: -139.688776 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -421.531283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.148772 (E_RNA) where: Base-Base interactions energy: -287.287 where: short stacking energy: -126.415 Base-Backbone interact. energy: 1.748 local terms energy: -139.610233 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -391.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.771433 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -120.737 Base-Backbone interact. energy: -2.514 local terms energy: -121.341570 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -388.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001795 (E_RNA) where: Base-Base interactions energy: -269.316 where: short stacking energy: -107.593 Base-Backbone interact. energy: -1.927 local terms energy: -121.758610 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 4.279 (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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -340.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235092 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -93.330 Base-Backbone interact. energy: -2.449 local terms energy: -113.964820 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -323.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.688806 (E_RNA) where: Base-Base interactions energy: -211.102 where: short stacking energy: -82.495 Base-Backbone interact. energy: 1.023 local terms energy: -117.609751 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 4.171 (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: 234 Temperature: 1.250000 Total energy: -357.183533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.827396 (E_RNA) where: Base-Base interactions energy: -227.888 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.564 local terms energy: -129.375438 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -314.877065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.877065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.572205 (E_RNA) where: Base-Base interactions energy: -192.457 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.929 local terms energy: -122.186221 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -313.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.389701 (E_RNA) where: Base-Base interactions energy: -199.602 where: short stacking energy: -94.734 Base-Backbone interact. energy: 4.688 local terms energy: -121.476347 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -480.653688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.653688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148665 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.262 local terms energy: -151.952695 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -497.416892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521425 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.473 local terms energy: -139.555935 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -419.296174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.296174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.901352 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.376 local terms energy: -135.255310 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 3.605 (S_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: 235 Temperature: 1.050000 Total energy: -390.294272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.294272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680959 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.486 local terms energy: -135.567442 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 7.387 (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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -404.123556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.740432 (E_RNA) where: Base-Base interactions energy: -272.142 where: short stacking energy: -117.005 Base-Backbone interact. energy: -1.398 local terms energy: -131.201279 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -336.683816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.792118 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.078 local terms energy: -120.743989 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 5.108 (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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -349.479687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486919 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -97.482 Base-Backbone interact. energy: -0.619 local terms energy: -127.190768 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -342.501679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.501679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.944985 (E_RNA) where: Base-Base interactions energy: -243.204 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.711 local terms energy: -99.030271 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -317.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.892220 (E_RNA) where: Base-Base interactions energy: -200.463 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.384 local terms energy: -117.046020 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -311.599556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.599556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.298418 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -83.869 Base-Backbone interact. energy: 2.010 local terms energy: -112.316991 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -502.719455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.063612 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -133.831 Base-Backbone interact. energy: 4.396 local terms energy: -144.127073 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -461.983679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875383 (E_RNA) where: Base-Base interactions energy: -315.019 where: short stacking energy: -131.722 Base-Backbone interact. energy: -1.368 local terms energy: -148.488460 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -412.141971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.141971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.301133 (E_RNA) where: Base-Base interactions energy: -272.501 where: short stacking energy: -114.911 Base-Backbone interact. energy: -1.002 local terms energy: -141.797464 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -398.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.852309 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.833 local terms energy: -132.873421 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 5.388 (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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -369.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209180 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -105.646 Base-Backbone interact. energy: 1.591 local terms energy: -122.358764 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 3.205 (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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -350.843550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.843550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.845945 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -102.670 Base-Backbone interact. energy: -1.005 local terms energy: -113.789878 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 2.002 (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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -336.689513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.689513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.978014 (E_RNA) where: Base-Base interactions energy: -214.162 where: short stacking energy: -90.723 Base-Backbone interact. energy: -2.428 local terms energy: -123.387732 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -324.428960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.428960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.655662 (E_RNA) where: Base-Base interactions energy: -208.977 where: short stacking energy: -77.470 Base-Backbone interact. energy: 1.346 local terms energy: -117.025246 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -301.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.766992 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.197 local terms energy: -103.821859 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -296.366261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.366261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059602 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -79.601 Base-Backbone interact. energy: -2.807 local terms energy: -92.576094 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -501.321220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558478 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -135.440 Base-Backbone interact. energy: 0.628 local terms energy: -144.066633 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -459.884835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.884835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709266 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -118.030 Base-Backbone interact. energy: -1.543 local terms energy: -139.353382 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 1.824 (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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -422.866632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.866632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.655378 (E_RNA) where: Base-Base interactions energy: -279.831 where: short stacking energy: -115.288 Base-Backbone interact. energy: -1.339 local terms energy: -143.486229 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -379.059411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.059411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.454263 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -107.185 Base-Backbone interact. energy: -1.360 local terms energy: -134.845243 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 5.395 (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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -384.238121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.238121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.843502 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -121.351 Base-Backbone interact. energy: -1.041 local terms energy: -129.603707 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 6.605 (S_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: 237 Temperature: 1.150000 Total energy: -346.843630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.843630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.225109 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.704 local terms energy: -127.588970 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 5.381 (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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -348.045929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.045929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.586778 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -90.604 Base-Backbone interact. energy: -1.053 local terms energy: -119.999171 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -322.924923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.924923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853442 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -99.561 Base-Backbone interact. energy: 2.293 local terms energy: -120.117403 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 4.929 (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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -319.307518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.307518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.531935 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.384 local terms energy: -117.773404 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -291.071762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.071762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.485765 (E_RNA) where: Base-Base interactions energy: -192.098 where: short stacking energy: -92.149 Base-Backbone interact. energy: 1.498 local terms energy: -102.885290 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -503.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.314803 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -131.839 Base-Backbone interact. energy: 0.583 local terms energy: -144.438139 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -470.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001277 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -141.229 Base-Backbone interact. energy: 1.546 local terms energy: -129.212359 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -438.613304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.613304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.024918 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -126.501 Base-Backbone interact. energy: -1.021 local terms energy: -127.452437 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -363.577303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.229414 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -118.140 Base-Backbone interact. energy: 0.022 local terms energy: -137.659004 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -354.450901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008554 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -105.755 Base-Backbone interact. energy: -1.492 local terms energy: -141.135429 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -372.809336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449969 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -111.209 Base-Backbone interact. energy: -1.841 local terms energy: -135.267556 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -355.904885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.904885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525708 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.249 local terms energy: -125.931831 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -342.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.865047 (E_RNA) where: Base-Base interactions energy: -224.972 where: short stacking energy: -97.088 Base-Backbone interact. energy: -1.145 local terms energy: -116.747280 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -307.216430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.901743 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.064 local terms energy: -102.425314 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -309.534269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.534269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.259364 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.812 local terms energy: -109.933354 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -500.867709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.641151 (E_RNA) where: Base-Base interactions energy: -364.287 where: short stacking energy: -128.062 Base-Backbone interact. energy: 2.412 local terms energy: -139.766473 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -465.215343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.560032 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -134.415 Base-Backbone interact. energy: 0.030 local terms energy: -141.482157 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 2.345 (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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -402.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.938605 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -107.295 Base-Backbone interact. energy: 0.149 local terms energy: -143.124969 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 4.539 (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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -368.434754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.434754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.233653 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -107.469 Base-Backbone interact. energy: 0.022 local terms energy: -132.243326 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -337.367081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.367081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.977039 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -112.813 Base-Backbone interact. energy: 6.279 local terms energy: -116.329558 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -25.256 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -358.219560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260284 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.883 local terms energy: -123.077126 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 7.041 (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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -344.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436021 (E_RNA) where: Base-Base interactions energy: -235.589 where: short stacking energy: -110.251 Base-Backbone interact. energy: -1.157 local terms energy: -113.690692 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -337.451121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.682839 (E_RNA) where: Base-Base interactions energy: -219.141 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.482 local terms energy: -118.059736 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -311.228120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.228120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.047933 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -83.593 Base-Backbone interact. energy: 0.920 local terms energy: -111.564700 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -307.433787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.910594 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.052 local terms energy: -100.745039 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.719 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -489.848129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051626 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.859 local terms energy: -142.559332 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -459.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521157 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -124.326 Base-Backbone interact. energy: 0.066 local terms energy: -137.606647 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 2.799 (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: 240 Temperature: 1.000000 Total energy: -421.483523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.483523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.307188 (E_RNA) where: Base-Base interactions energy: -290.951 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.727 local terms energy: -131.628418 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 1.824 (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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -392.091345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.091434 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.994 local terms energy: -140.992720 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -389.146922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737554 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.671 local terms energy: -133.785733 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 5.591 (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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -354.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399158 (E_RNA) where: Base-Base interactions energy: -238.185 where: short stacking energy: -101.083 Base-Backbone interact. energy: 1.266 local terms energy: -122.480776 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 4.688 (S_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: 240 Temperature: 1.200000 Total energy: -345.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.159534 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -88.337 Base-Backbone interact. energy: 2.360 local terms energy: -112.851630 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -332.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.250895 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -95.623 Base-Backbone interact. energy: -1.186 local terms energy: -109.810297 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. 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: -298.397802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.397802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.657851 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.911 local terms energy: -91.424234 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -17.063 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -283.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.145084 (E_RNA) where: Base-Base interactions energy: -189.591 where: short stacking energy: -76.094 Base-Backbone interact. energy: 4.115 local terms energy: -101.668766 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 3.488 (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: 241 Temperature: 0.900000 Total energy: -493.848591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241108 (E_RNA) where: Base-Base interactions energy: -358.628 where: short stacking energy: -117.588 Base-Backbone interact. energy: -3.021 local terms energy: -132.592769 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -440.229620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.229620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.233518 (E_RNA) where: Base-Base interactions energy: -302.333 where: short stacking energy: -128.829 Base-Backbone interact. energy: -2.452 local terms energy: -138.448438 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -432.619141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.197529 (E_RNA) where: Base-Base interactions energy: -290.074 where: short stacking energy: -120.310 Base-Backbone interact. energy: 0.280 local terms energy: -143.404435 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -408.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.583683 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -123.648 Base-Backbone interact. energy: -3.006 local terms energy: -147.774642 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 4.664 (S_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: -376.820619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.820619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.240348 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.840 local terms energy: -125.741956 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -350.563617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.563617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295155 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -103.621 Base-Backbone interact. energy: -2.174 local terms energy: -113.593868 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -354.300686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705900 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.737 local terms energy: -129.414733 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 4.405 (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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -352.048532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.323634 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.825 local terms energy: -119.060417 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -310.707940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.707940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.812574 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -86.546 Base-Backbone interact. energy: -1.933 local terms energy: -110.590758 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -21.331 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -295.347225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.347225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.429780 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -82.243 Base-Backbone interact. energy: -1.409 local terms energy: -97.364267 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -488.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106414 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -125.276 Base-Backbone interact. energy: 0.420 local terms energy: -155.161233 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -429.749683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.097611 (E_RNA) where: Base-Base interactions energy: -283.985 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.408 local terms energy: -146.704848 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -430.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338542 (E_RNA) where: Base-Base interactions energy: -292.935 where: short stacking energy: -128.008 Base-Backbone interact. energy: 0.027 local terms energy: -138.429667 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -400.455246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.455246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.373056 (E_RNA) where: Base-Base interactions energy: -271.902 where: short stacking energy: -122.407 Base-Backbone interact. energy: 0.014 local terms energy: -137.484399 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -29.338 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -351.304128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.304128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.509817 (E_RNA) where: Base-Base interactions energy: -232.817 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.601 local terms energy: -118.091822 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -355.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.763374 (E_RNA) where: Base-Base interactions energy: -218.665 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.349 local terms energy: -136.749263 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -341.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.545545 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.676 local terms energy: -124.643014 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 2.490 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -347.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.615172 (E_RNA) where: Base-Base interactions energy: -249.465 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.381 local terms energy: -104.769011 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 7.222 (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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -319.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.899885 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -96.357 Base-Backbone interact. energy: -1.037 local terms energy: -108.659460 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -307.272239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.272239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.835615 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -85.787 Base-Backbone interact. energy: 1.826 local terms energy: -106.087513 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 4.563 (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: 243 Temperature: 0.900000 Total energy: -486.941878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311077 (E_RNA) where: Base-Base interactions energy: -338.366 where: short stacking energy: -129.039 Base-Backbone interact. energy: -1.990 local terms energy: -146.954691 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -471.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.293536 (E_RNA) where: Base-Base interactions energy: -332.474 where: short stacking energy: -136.174 Base-Backbone interact. energy: -1.264 local terms energy: -138.555967 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -437.070261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.070261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019888 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -128.695 Base-Backbone interact. energy: -1.520 local terms energy: -133.925438 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 2.950 (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: 243 Temperature: 1.050000 Total energy: -372.752869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122921 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -117.067 Base-Backbone interact. energy: 1.152 local terms energy: -126.402906 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -361.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.037691 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -113.595 Base-Backbone interact. energy: 2.281 local terms energy: -118.786364 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 6.644 (S_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: 243 Temperature: 1.150000 Total energy: -348.644428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799877 (E_RNA) where: Base-Base interactions energy: -228.031 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.373 local terms energy: -124.395564 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 4.155 (S_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: -345.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.759993 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.852 local terms energy: -112.880873 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 2.588 (S_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: 243 Temperature: 1.250000 Total energy: -336.845431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884845 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -90.855 Base-Backbone interact. energy: 5.895 local terms energy: -106.647967 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -324.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.110686 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -84.247 Base-Backbone interact. energy: -0.198 local terms energy: -113.997313 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -302.894284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.639295 (E_RNA) where: Base-Base interactions energy: -191.688 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.425 local terms energy: -115.526828 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -492.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438494 (E_RNA) where: Base-Base interactions energy: -357.751 where: short stacking energy: -142.519 Base-Backbone interact. energy: -1.347 local terms energy: -134.340797 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -499.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338274 (E_RNA) where: Base-Base interactions energy: -353.179 where: short stacking energy: -143.257 Base-Backbone interact. energy: 4.572 local terms energy: -151.730909 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -442.839342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.839342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195610 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -132.225 Base-Backbone interact. energy: 1.263 local terms energy: -144.793427 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 2.356 (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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -383.771194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.771194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.060047 (E_RNA) where: Base-Base interactions energy: -253.941 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.571 local terms energy: -130.547829 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 1.289 (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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -373.809156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176488 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -109.275 Base-Backbone interact. energy: -1.265 local terms energy: -128.741687 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -22.993 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -374.784512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.784512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407096 (E_RNA) where: Base-Base interactions energy: -251.051 where: short stacking energy: -115.033 Base-Backbone interact. energy: -1.154 local terms energy: -126.202516 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -332.933111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.933111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.756354 (E_RNA) where: Base-Base interactions energy: -225.612 where: short stacking energy: -109.149 Base-Backbone interact. energy: -1.057 local terms energy: -113.087497 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 6.823 (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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -351.256251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.562341 (E_RNA) where: Base-Base interactions energy: -232.660 where: short stacking energy: -96.684 Base-Backbone interact. energy: -1.011 local terms energy: -120.891697 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 3.306 (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: 244 Temperature: 1.300000 Total energy: -330.791528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085975 (E_RNA) where: Base-Base interactions energy: -220.265 where: short stacking energy: -88.958 Base-Backbone interact. energy: -1.299 local terms energy: -113.521185 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -293.952434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.952434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.536103 (E_RNA) where: Base-Base interactions energy: -197.999 where: short stacking energy: -82.346 Base-Backbone interact. energy: 4.587 local terms energy: -109.124404 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -14.905 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -489.270000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663000 (E_RNA) where: Base-Base interactions energy: -340.249 where: short stacking energy: -133.404 Base-Backbone interact. energy: -1.344 local terms energy: -148.070279 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -486.994029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431807 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -144.189 Base-Backbone interact. energy: -1.436 local terms energy: -150.942130 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 1.438 (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: 245 Temperature: 1.000000 Total energy: -432.242351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.242351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.710155 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -122.953 Base-Backbone interact. energy: 0.644 local terms energy: -132.007115 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -388.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407617 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.907 local terms energy: -132.203773 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -376.204831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.007487 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -112.931 Base-Backbone interact. energy: 0.623 local terms energy: -128.450739 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -346.810004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.810004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.775470 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.863 local terms energy: -136.662406 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 4.965 (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: 245 Temperature: 1.200000 Total energy: -349.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118014 (E_RNA) where: Base-Base interactions energy: -241.869 where: short stacking energy: -103.447 Base-Backbone interact. energy: 4.362 local terms energy: -115.610754 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -316.777771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.377631 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -99.650 Base-Backbone interact. energy: 0.692 local terms energy: -118.450928 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -321.845008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.227029 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.103 local terms energy: -119.025137 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -302.298108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.298108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126723 (E_RNA) where: Base-Base interactions energy: -197.108 where: short stacking energy: -73.481 Base-Backbone interact. energy: -1.180 local terms energy: -108.838841 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 4.829 (S_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: 246 Temperature: 0.900000 Total energy: -484.562000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778705 (E_RNA) where: Base-Base interactions energy: -339.380 where: short stacking energy: -127.707 Base-Backbone interact. energy: 0.853 local terms energy: -146.250782 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -505.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363499 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -134.998 Base-Backbone interact. energy: -2.128 local terms energy: -161.389936 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -451.198587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078022 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.328 local terms energy: -143.967997 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 2.879 (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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -391.441115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.441115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.633100 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.586 local terms energy: -125.166215 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -379.756704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.756704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.331678 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -104.853 Base-Backbone interact. energy: -1.111 local terms energy: -123.947693 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -345.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813691 (E_RNA) where: Base-Base interactions energy: -216.049 where: short stacking energy: -93.535 Base-Backbone interact. energy: -1.506 local terms energy: -129.258909 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 1.573 (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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -346.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.565592 (E_RNA) where: Base-Base interactions energy: -233.704 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.445 local terms energy: -118.417355 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -351.374350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.374350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.454339 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.300 local terms energy: -118.164282 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 6.080 (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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -316.600733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.600733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.801455 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -89.797 Base-Backbone interact. energy: 0.659 local terms energy: -122.542005 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -294.345958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.858868 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -75.647 Base-Backbone interact. energy: -2.597 local terms energy: -97.527684 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -497.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586995 (E_RNA) where: Base-Base interactions energy: -348.777 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.591 local terms energy: -148.218928 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -471.657436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.657436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481902 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.822 local terms energy: -140.330521 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.824 (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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -437.111363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.111363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.654811 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.483 local terms energy: -133.415318 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -392.131384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.279888 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -123.471 Base-Backbone interact. energy: -1.396 local terms energy: -134.651128 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 8.149 (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: 247 Temperature: 1.100000 Total energy: -377.568791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923573 (E_RNA) where: Base-Base interactions energy: -259.831 where: short stacking energy: -104.301 Base-Backbone interact. energy: -1.143 local terms energy: -116.949568 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -361.568558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.568558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.100664 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -109.715 Base-Backbone interact. energy: 1.205 local terms energy: -115.687393 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 4.532 (S_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: 247 Temperature: 1.200000 Total energy: -313.095886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.835408 (E_RNA) where: Base-Base interactions energy: -203.863 where: short stacking energy: -89.083 Base-Backbone interact. energy: -1.257 local terms energy: -112.715079 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -312.149352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.482340 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.227 local terms energy: -88.228987 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 2.333 (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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -306.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.294438 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -81.625 Base-Backbone interact. energy: -1.417 local terms energy: -108.815735 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -302.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662946 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -88.247 Base-Backbone interact. energy: 0.623 local terms energy: -98.310512 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -501.702777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293725 (E_RNA) where: Base-Base interactions energy: -356.828 where: short stacking energy: -133.769 Base-Backbone interact. energy: 0.377 local terms energy: -145.841983 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -488.617395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829934 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.621 local terms energy: -146.154025 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -435.924982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.924982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.012303 (E_RNA) where: Base-Base interactions energy: -303.827 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.843 local terms energy: -134.342160 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -387.309565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.309565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154180 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.508 local terms energy: -126.239149 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -395.126249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016089 (E_RNA) where: Base-Base interactions energy: -266.416 where: short stacking energy: -102.092 Base-Backbone interact. energy: 1.575 local terms energy: -131.174633 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -354.342615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.342615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.240737 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -96.523 Base-Backbone interact. energy: 0.219 local terms energy: -107.178286 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -333.562058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053628 (E_RNA) where: Base-Base interactions energy: -208.964 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.868 local terms energy: -129.221715 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 5.492 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -304.444251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.444251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.099192 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -81.253 Base-Backbone interact. energy: 0.274 local terms energy: -123.161267 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 5.655 (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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -308.009773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213916 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.304 local terms energy: -115.900572 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -298.720321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.720321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.656917 (E_RNA) where: Base-Base interactions energy: -194.877 where: short stacking energy: -96.510 Base-Backbone interact. energy: -1.488 local terms energy: -108.292113 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 5.937 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -491.448069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.448069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694077 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.944 local terms energy: -146.473406 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -465.054649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.076568 (E_RNA) where: Base-Base interactions energy: -314.825 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.523 local terms energy: -151.728855 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -445.462889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.462889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.705740 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -126.980 Base-Backbone interact. energy: -1.434 local terms energy: -136.162347 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 2.243 (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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -374.607562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.607562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866340 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -107.535 Base-Backbone interact. energy: 4.243 local terms energy: -142.348377 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -379.595713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788281 (E_RNA) where: Base-Base interactions energy: -253.202 where: short stacking energy: -120.091 Base-Backbone interact. energy: -1.339 local terms energy: -133.246951 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -365.373525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.373525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.416601 (E_RNA) where: Base-Base interactions energy: -240.585 where: short stacking energy: -108.206 Base-Backbone interact. energy: 2.354 local terms energy: -127.186047 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -350.693983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.525089 (E_RNA) where: Base-Base interactions energy: -241.126 where: short stacking energy: -89.568 Base-Backbone interact. energy: -1.525 local terms energy: -111.874177 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 3.831 (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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -309.824233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.824233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.162721 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -84.530 Base-Backbone interact. energy: 2.485 local terms energy: -112.233888 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -301.840467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.458839 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -82.229 Base-Backbone interact. energy: 0.733 local terms energy: -107.960187 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -298.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.675744 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -82.646 Base-Backbone interact. energy: 0.614 local terms energy: -84.753734 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: 0.357 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -475.115283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.115283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.232683 (E_RNA) where: Base-Base interactions energy: -336.192 where: short stacking energy: -141.107 Base-Backbone interact. energy: 1.441 local terms energy: -140.481629 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -479.718189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.718189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.313174 (E_RNA) where: Base-Base interactions energy: -335.941 where: short stacking energy: -126.334 Base-Backbone interact. energy: -2.492 local terms energy: -141.879664 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -450.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.505480 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -130.393 Base-Backbone interact. energy: -4.067 local terms energy: -135.268236 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -394.212199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.212199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374439 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -114.498 Base-Backbone interact. energy: 1.685 local terms energy: -132.578348 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -391.813832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.158371 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -119.719 Base-Backbone interact. energy: 3.175 local terms energy: -132.984688 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -35.561 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -363.419844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.419844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.084056 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -103.256 Base-Backbone interact. energy: -2.315 local terms energy: -111.856846 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -358.603756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.971987 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -114.855 Base-Backbone interact. energy: 2.167 local terms energy: -107.693200 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -334.385954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.993039 (E_RNA) where: Base-Base interactions energy: -217.574 where: short stacking energy: -95.898 Base-Backbone interact. energy: 0.723 local terms energy: -127.142321 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -20.401 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -339.798276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.798276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.748480 (E_RNA) where: Base-Base interactions energy: -241.264 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.702 local terms energy: -103.782799 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 5.950 (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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -292.853155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.853155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.797415 (E_RNA) where: Base-Base interactions energy: -193.083 where: short stacking energy: -62.931 Base-Backbone interact. energy: -1.138 local terms energy: -99.576416 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.944 (S_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: -514.095838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.095838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141142 (E_RNA) where: Base-Base interactions energy: -352.406 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.528 local terms energy: -161.206206 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -470.676239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844374 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.852 local terms energy: -130.450057 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -447.944392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.944392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.432331 (E_RNA) where: Base-Base interactions energy: -317.547 where: short stacking energy: -115.052 Base-Backbone interact. energy: -1.015 local terms energy: -131.871084 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 2.488 (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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -387.740867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137525 (E_RNA) where: Base-Base interactions energy: -272.611 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.764 local terms energy: -117.762668 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 3.397 (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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -394.857530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.857530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.815123 (E_RNA) where: Base-Base interactions energy: -252.571 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.273 local terms energy: -142.971340 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -364.613486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.613486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.080941 (E_RNA) where: Base-Base interactions energy: -244.716 where: short stacking energy: -100.973 Base-Backbone interact. energy: 1.259 local terms energy: -128.623797 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -353.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816130 (E_RNA) where: Base-Base interactions energy: -247.630 where: short stacking energy: -113.031 Base-Backbone interact. energy: 0.531 local terms energy: -113.717164 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -324.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461455 (E_RNA) where: Base-Base interactions energy: -203.333 where: short stacking energy: -89.816 Base-Backbone interact. energy: -1.260 local terms energy: -124.868577 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 4.514 (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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -305.834789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.834789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560055 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -78.852 Base-Backbone interact. energy: 1.246 local terms energy: -107.397427 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -290.656317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.534034 (E_RNA) where: Base-Base interactions energy: -171.472 where: short stacking energy: -69.957 Base-Backbone interact. energy: 2.278 local terms energy: -124.339703 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 2.878 (S_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: 252 Temperature: 0.900000 Total energy: -481.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.932687 (E_RNA) where: Base-Base interactions energy: -333.724 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.473 local terms energy: -147.735888 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -480.847249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.847249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.533806 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.901 local terms energy: -140.412879 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -444.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.920270 (E_RNA) where: Base-Base interactions energy: -310.108 where: short stacking energy: -107.086 Base-Backbone interact. energy: 0.148 local terms energy: -136.959377 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 2.364 (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: 252 Temperature: 1.050000 Total energy: -381.436607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.436607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886817 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.926 local terms energy: -140.032574 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -368.424471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894004 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -107.718 Base-Backbone interact. energy: 0.865 local terms energy: -126.118374 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -348.237497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.237497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758884 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -95.176 Base-Backbone interact. energy: 0.022 local terms energy: -128.143488 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 5.521 (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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -364.616986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.777753 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -109.965 Base-Backbone interact. energy: 1.381 local terms energy: -129.392692 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -324.452053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.323232 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -89.731 Base-Backbone interact. energy: -0.797 local terms energy: -104.706739 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 7.871 (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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -311.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.047951 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -79.221 Base-Backbone interact. energy: -1.792 local terms energy: -118.711352 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. 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: -288.081550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917408 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.537 local terms energy: -104.906546 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -501.645761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.645761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.809039 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -129.044 Base-Backbone interact. energy: -1.728 local terms energy: -145.082722 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -492.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751434 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -141.101 Base-Backbone interact. energy: -1.786 local terms energy: -147.665028 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -459.196722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899693 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -130.985 Base-Backbone interact. energy: 1.775 local terms energy: -132.106046 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -385.192483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.192483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.227572 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.993 local terms energy: -137.253901 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -29.671 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -367.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307504 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -96.140 Base-Backbone interact. energy: -1.133 local terms energy: -113.359256 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 1.691 (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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -349.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.560398 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.560 local terms energy: -134.177834 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 8.229 (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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -327.779460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690622 (E_RNA) where: Base-Base interactions energy: -220.334 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.917 local terms energy: -110.439560 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -319.602834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.672307 (E_RNA) where: Base-Base interactions energy: -215.996 where: short stacking energy: -106.603 Base-Backbone interact. energy: 0.341 local terms energy: -109.016621 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -315.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095280 (E_RNA) where: Base-Base interactions energy: -201.826 where: short stacking energy: -86.823 Base-Backbone interact. energy: 1.846 local terms energy: -118.115649 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -277.450566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.694086 (E_RNA) where: Base-Base interactions energy: -182.552 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.770 local terms energy: -96.371560 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 2.244 (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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -507.217215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.217215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.275087 (E_RNA) where: Base-Base interactions energy: -368.681 where: short stacking energy: -132.527 Base-Backbone interact. energy: 0.474 local terms energy: -139.068387 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -479.039457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.039457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998768 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -124.594 Base-Backbone interact. energy: 1.359 local terms energy: -151.501382 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -397.836945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.158576 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -123.004 Base-Backbone interact. energy: 4.986 local terms energy: -133.638727 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 5.322 (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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -432.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.639344 (E_RNA) where: Base-Base interactions energy: -293.999 where: short stacking energy: -124.822 Base-Backbone interact. energy: 0.450 local terms energy: -141.089451 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -364.281246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.281246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.955018 (E_RNA) where: Base-Base interactions energy: -249.216 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.790 local terms energy: -120.949205 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 6.674 (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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -354.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394693 (E_RNA) where: Base-Base interactions energy: -241.221 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.912 local terms energy: -114.261699 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 1.484 (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: 254 Temperature: 1.200000 Total energy: -324.801998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.801998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.742055 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -90.488 Base-Backbone interact. energy: 0.413 local terms energy: -115.628911 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -315.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981819 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.398 local terms energy: -112.051428 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -317.061002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.061002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.717046 (E_RNA) where: Base-Base interactions energy: -210.621 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.086 local terms energy: -111.009361 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 4.656 (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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -293.308018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.308018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.522496 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -79.784 Base-Backbone interact. energy: -1.203 local terms energy: -109.610425 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 5.214 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -513.093493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.093493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326280 (E_RNA) where: Base-Base interactions energy: -362.778 where: short stacking energy: -131.184 Base-Backbone interact. energy: 1.493 local terms energy: -152.041579 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -483.283366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.368112 (E_RNA) where: Base-Base interactions energy: -337.261 where: short stacking energy: -139.295 Base-Backbone interact. energy: -1.712 local terms energy: -147.394587 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -398.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.485736 (E_RNA) where: Base-Base interactions energy: -283.702 where: short stacking energy: -126.433 Base-Backbone interact. energy: -1.816 local terms energy: -117.967381 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -454.813167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.704403 (E_RNA) where: Base-Base interactions energy: -318.427 where: short stacking energy: -122.814 Base-Backbone interact. energy: 6.522 local terms energy: -144.799373 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -368.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283916 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.708 local terms energy: -125.404753 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 8.204 (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: 255 Temperature: 1.150000 Total energy: -334.772448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.772448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.781153 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.727 local terms energy: -111.054098 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 7.009 (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: 255 Temperature: 1.200000 Total energy: -339.167522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.167522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125483 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -86.571 Base-Backbone interact. energy: 0.467 local terms energy: -113.748472 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -313.691549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.045789 (E_RNA) where: Base-Base interactions energy: -190.757 where: short stacking energy: -91.961 Base-Backbone interact. energy: 0.356 local terms energy: -135.644191 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -300.053499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.053499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129152 (E_RNA) where: Base-Base interactions energy: -196.674 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.730 local terms energy: -110.725467 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -296.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080186 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -86.496 Base-Backbone interact. energy: 1.010 local terms energy: -100.999760 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 4.466 (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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -521.851368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951169 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -124.408 Base-Backbone interact. energy: 0.339 local terms energy: -153.694694 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -480.538475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.031696 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -138.763 Base-Backbone interact. energy: -1.111 local terms energy: -140.318671 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -429.239328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.239328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.278355 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -123.330 Base-Backbone interact. energy: 0.159 local terms energy: -151.898267 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -381.202009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.571704 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -123.603 Base-Backbone interact. energy: 0.441 local terms energy: -132.334915 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -343.474759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.474759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.111630 (E_RNA) where: Base-Base interactions energy: -225.174 where: short stacking energy: -97.575 Base-Backbone interact. energy: 0.417 local terms energy: -119.354931 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -362.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508391 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -98.729 Base-Backbone interact. energy: 0.636 local terms energy: -129.197805 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -337.286367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.853570 (E_RNA) where: Base-Base interactions energy: -233.796 where: short stacking energy: -88.484 Base-Backbone interact. energy: 0.263 local terms energy: -104.320156 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -305.864193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.556132 (E_RNA) where: Base-Base interactions energy: -194.848 where: short stacking energy: -74.883 Base-Backbone interact. energy: -1.891 local terms energy: -117.817434 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -8.538 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -325.047178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.047178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164297 (E_RNA) where: Base-Base interactions energy: -221.159 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.680 local terms energy: -109.324919 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 6.117 (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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -280.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.654632 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -73.205 Base-Backbone interact. energy: -1.551 local terms energy: -95.763426 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -489.284924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477700 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -131.029 Base-Backbone interact. energy: -1.630 local terms energy: -144.886710 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -473.026776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.026776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.503483 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -126.771 Base-Backbone interact. energy: -2.034 local terms energy: -143.976704 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -429.510296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.439659 (E_RNA) where: Base-Base interactions energy: -293.434 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.215 local terms energy: -138.790430 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 2.929 (S_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: 257 Temperature: 1.050000 Total energy: -399.675435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.675435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.631555 (E_RNA) where: Base-Base interactions energy: -270.148 where: short stacking energy: -116.675 Base-Backbone interact. energy: -2.048 local terms energy: -128.435389 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -340.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.325944 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.462 local terms energy: -113.191845 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -330.534152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.534152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.074370 (E_RNA) where: Base-Base interactions energy: -223.018 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.800 local terms energy: -110.257180 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -345.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461305 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.635 local terms energy: -121.389272 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -24.513 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -319.377313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267453 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.678 local terms energy: -124.132047 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -300.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.153860 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -82.521 Base-Backbone interact. energy: 0.680 local terms energy: -104.798927 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 8.283 (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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -275.739499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.739499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.079058 (E_RNA) where: Base-Base interactions energy: -177.275 where: short stacking energy: -72.811 Base-Backbone interact. energy: -1.554 local terms energy: -100.250367 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -506.625843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.625843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.716095 (E_RNA) where: Base-Base interactions energy: -361.125 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.996 local terms energy: -144.594955 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -464.130955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378816 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.871 local terms energy: -135.540677 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 2.248 (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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -430.591070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.591070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.696026 (E_RNA) where: Base-Base interactions energy: -287.777 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.830 local terms energy: -144.089080 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -402.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.763854 (E_RNA) where: Base-Base interactions energy: -267.998 where: short stacking energy: -113.737 Base-Backbone interact. energy: -2.799 local terms energy: -138.967651 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -351.735432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.735432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965578 (E_RNA) where: Base-Base interactions energy: -232.647 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.350 local terms energy: -119.968777 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -336.020048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.020048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.433538 (E_RNA) where: Base-Base interactions energy: -204.806 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.278 local terms energy: -136.349129 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 5.413 (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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -348.262794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.262794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516312 (E_RNA) where: Base-Base interactions energy: -235.367 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.033 local terms energy: -116.116100 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 3.254 (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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -327.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.279832 (E_RNA) where: Base-Base interactions energy: -216.176 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.601 local terms energy: -111.502577 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -287.676300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.676300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.723450 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -75.913 Base-Backbone interact. energy: -1.888 local terms energy: -104.614126 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 6.047 (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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -277.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.668313 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -65.502 Base-Backbone interact. energy: -2.079 local terms energy: -99.756464 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 2.815 (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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -493.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630269 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -129.318 Base-Backbone interact. energy: -1.631 local terms energy: -152.865639 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -447.597754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.597754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249323 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -126.688 Base-Backbone interact. energy: -2.036 local terms energy: -140.378742 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 2.652 (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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -441.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.163901 (E_RNA) where: Base-Base interactions energy: -294.435 where: short stacking energy: -117.346 Base-Backbone interact. energy: 0.456 local terms energy: -150.184837 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -402.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.869227 (E_RNA) where: Base-Base interactions energy: -288.977 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.466 local terms energy: -118.426241 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 5.654 (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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -376.684718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700274 (E_RNA) where: Base-Base interactions energy: -267.979 where: short stacking energy: -120.421 Base-Backbone interact. energy: 1.066 local terms energy: -114.787052 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 5.016 (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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -354.883292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.883292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775624 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -104.644 Base-Backbone interact. energy: -1.705 local terms energy: -109.223457 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 5.892 (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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -341.719928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.337695 (E_RNA) where: Base-Base interactions energy: -223.148 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.471 local terms energy: -122.718539 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -306.233049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.137467 (E_RNA) where: Base-Base interactions energy: -209.983 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.066 local terms energy: -100.088039 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 3.904 (S_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: 259 Temperature: 1.300000 Total energy: -301.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.082520 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -84.836 Base-Backbone interact. energy: -1.480 local terms energy: -113.100981 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 6.474 (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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -297.354916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804624 (E_RNA) where: Base-Base interactions energy: -201.969 where: short stacking energy: -80.913 Base-Backbone interact. energy: 0.640 local terms energy: -102.474986 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -492.565884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590808 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -124.618 Base-Backbone interact. energy: -1.509 local terms energy: -142.772771 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -455.548883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.548883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414341 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.785 local terms energy: -148.771831 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -458.030507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087522 (E_RNA) where: Base-Base interactions energy: -317.768 where: short stacking energy: -128.862 Base-Backbone interact. energy: 0.781 local terms energy: -143.100423 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -403.841029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.311738 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -129.182 Base-Backbone interact. energy: -1.614 local terms energy: -122.709210 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -374.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.260914 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -108.832 Base-Backbone interact. energy: -0.294 local terms energy: -123.916547 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 3.727 (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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -340.739527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.145801 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.848 local terms energy: -128.346616 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 4.406 (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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -309.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.634384 (E_RNA) where: Base-Base interactions energy: -210.969 where: short stacking energy: -81.268 Base-Backbone interact. energy: 0.000 local terms energy: -100.665464 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -329.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.762770 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.366 local terms energy: -107.671753 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -304.602855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.602855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.809907 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -84.745 Base-Backbone interact. energy: -1.912 local terms energy: -105.481446 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 1.207 (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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -294.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.280168 (E_RNA) where: Base-Base interactions energy: -192.287 where: short stacking energy: -73.761 Base-Backbone interact. energy: -1.636 local terms energy: -102.357052 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 1.515 (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: 261 Temperature: 0.900000 Total energy: -506.159982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322331 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -135.882 Base-Backbone interact. energy: 1.365 local terms energy: -130.157720 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -485.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.866904 (E_RNA) where: Base-Base interactions energy: -328.972 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.505 local terms energy: -155.389416 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -429.393426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.393426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.939054 (E_RNA) where: Base-Base interactions energy: -298.432 where: short stacking energy: -126.128 Base-Backbone interact. energy: 0.154 local terms energy: -133.661469 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 2.546 (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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -405.321557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.408094 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.934 local terms energy: -134.207663 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -383.396193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.396193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.466661 (E_RNA) where: Base-Base interactions energy: -265.493 where: short stacking energy: -103.201 Base-Backbone interact. energy: -1.681 local terms energy: -120.292860 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -370.202679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.202679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.461207 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -108.859 Base-Backbone interact. energy: 0.785 local terms energy: -126.019248 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -324.504397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.504397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.277000 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -91.153 Base-Backbone interact. energy: -1.667 local terms energy: -126.492576 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -336.372115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.372115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.627511 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -88.977 Base-Backbone interact. energy: -1.015 local terms energy: -122.737842 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -331.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416569 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -101.787 Base-Backbone interact. energy: -1.231 local terms energy: -113.429921 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 2.885 (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: 261 Temperature: 1.350000 Total energy: -293.902326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.902326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.313254 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -83.747 Base-Backbone interact. energy: 0.544 local terms energy: -101.893567 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -501.968624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.191401 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -135.505 Base-Backbone interact. energy: -2.011 local terms energy: -134.974749 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -484.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665068 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -140.683 Base-Backbone interact. energy: -1.117 local terms energy: -141.876396 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -415.261240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.261240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.789489 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -115.096 Base-Backbone interact. energy: -2.039 local terms energy: -137.702512 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -444.761111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.761111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168957 (E_RNA) where: Base-Base interactions energy: -304.334 where: short stacking energy: -128.673 Base-Backbone interact. energy: 0.488 local terms energy: -142.322857 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 1.408 (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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -364.199590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817087 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -111.124 Base-Backbone interact. energy: 0.321 local terms energy: -131.093196 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -367.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828212 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -96.090 Base-Backbone interact. energy: -1.261 local terms energy: -120.290064 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -356.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340694 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -87.344 Base-Backbone interact. energy: 1.016 local terms energy: -135.204174 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 3.186 (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: 262 Temperature: 1.250000 Total energy: -316.412421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.412421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.449999 (E_RNA) where: Base-Base interactions energy: -209.981 where: short stacking energy: -91.504 Base-Backbone interact. energy: -1.143 local terms energy: -110.326590 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 5.038 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -293.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.681310 (E_RNA) where: Base-Base interactions energy: -189.706 where: short stacking energy: -78.211 Base-Backbone interact. energy: -1.379 local terms energy: -109.596633 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 7.112 (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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -311.057776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.057776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.371986 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.711 local terms energy: -118.682705 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 6.314 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -488.173707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.309106 (E_RNA) where: Base-Base interactions energy: -341.109 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.891 local terms energy: -146.308627 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -500.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903129 (E_RNA) where: Base-Base interactions energy: -345.732 where: short stacking energy: -132.975 Base-Backbone interact. energy: -1.324 local terms energy: -153.848020 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -412.080928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.966133 (E_RNA) where: Base-Base interactions energy: -289.739 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.847 local terms energy: -122.380131 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -427.722195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.034071 (E_RNA) where: Base-Base interactions energy: -308.697 where: short stacking energy: -118.370 Base-Backbone interact. energy: 0.732 local terms energy: -122.069460 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 2.312 (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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -370.547031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.348077 (E_RNA) where: Base-Base interactions energy: -230.841 where: short stacking energy: -102.562 Base-Backbone interact. energy: 0.902 local terms energy: -141.408654 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.801 (S_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: -380.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375553 (E_RNA) where: Base-Base interactions energy: -255.402 where: short stacking energy: -116.238 Base-Backbone interact. energy: 5.115 local terms energy: -137.089018 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -360.224674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570735 (E_RNA) where: Base-Base interactions energy: -235.457 where: short stacking energy: -109.078 Base-Backbone interact. energy: -1.004 local terms energy: -129.109672 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 5.346 (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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -317.023725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.023725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.597051 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.829 local terms energy: -111.861744 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -319.842338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.842338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.963510 (E_RNA) where: Base-Base interactions energy: -216.058 where: short stacking energy: -76.778 Base-Backbone interact. energy: -2.910 local terms energy: -101.996364 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -303.830367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.830367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.409065 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -81.245 Base-Backbone interact. energy: 3.593 local terms energy: -113.161016 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 4.579 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -503.638116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.638116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646418 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -124.760 Base-Backbone interact. energy: 0.693 local terms energy: -139.160561 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -483.572891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.572891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220930 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -132.194 Base-Backbone interact. energy: -1.673 local terms energy: -148.658834 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -438.870965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.870965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.717969 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -134.860 Base-Backbone interact. energy: -1.460 local terms energy: -136.764984 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 2.847 (S_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: 264 Temperature: 1.050000 Total energy: -414.081630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.329028 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -122.716 Base-Backbone interact. energy: -1.054 local terms energy: -122.175959 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -376.580595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.580595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.526752 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -104.959 Base-Backbone interact. energy: 2.116 local terms energy: -117.693842 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -353.586039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.586039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421783 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -103.132 Base-Backbone interact. energy: -1.222 local terms energy: -111.118311 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -344.316042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.471314 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -96.525 Base-Backbone interact. energy: -1.688 local terms energy: -118.081627 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -19.775 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -336.151726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.151726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.564390 (E_RNA) where: Base-Base interactions energy: -213.249 where: short stacking energy: -92.181 Base-Backbone interact. energy: 0.501 local terms energy: -128.816376 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 5.413 (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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -329.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367529 (E_RNA) where: Base-Base interactions energy: -216.722 where: short stacking energy: -87.764 Base-Backbone interact. energy: 0.437 local terms energy: -113.082653 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -290.336406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.336406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.521727 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -78.107 Base-Backbone interact. energy: -1.170 local terms energy: -105.968510 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -486.762827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.762827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.004589 (E_RNA) where: Base-Base interactions energy: -353.271 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.921 local terms energy: -132.812441 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -474.207921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.207921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.490689 (E_RNA) where: Base-Base interactions energy: -327.760 where: short stacking energy: -107.805 Base-Backbone interact. energy: -1.174 local terms energy: -145.556361 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -437.983127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.983127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.711200 (E_RNA) where: Base-Base interactions energy: -297.185 where: short stacking energy: -126.018 Base-Backbone interact. energy: 0.200 local terms energy: -143.726198 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 2.728 (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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -406.378980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.488607 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -121.993 Base-Backbone interact. energy: 0.814 local terms energy: -140.707894 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -404.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.048980 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.748 local terms energy: -139.974316 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -358.337229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.678885 (E_RNA) where: Base-Base interactions energy: -237.618 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.662 local terms energy: -124.399042 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 4.342 (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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -355.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583037 (E_RNA) where: Base-Base interactions energy: -236.586 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.900 local terms energy: -122.096960 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. 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: -342.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.204621 (E_RNA) where: Base-Base interactions energy: -220.559 where: short stacking energy: -84.976 Base-Backbone interact. energy: -1.399 local terms energy: -121.246829 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -333.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.513331 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -85.126 Base-Backbone interact. energy: 0.716 local terms energy: -107.248772 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -288.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.992692 (E_RNA) where: Base-Base interactions energy: -189.466 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.972 local terms energy: -107.554576 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -11.837 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -505.289526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.289526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590495 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -130.356 Base-Backbone interact. energy: -0.435 local terms energy: -131.003837 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -483.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.648705 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.681 local terms energy: -139.231222 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -430.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.712157 (E_RNA) where: Base-Base interactions energy: -299.219 where: short stacking energy: -139.997 Base-Backbone interact. energy: 0.864 local terms energy: -134.357512 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 2.501 (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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -382.000839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954924 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.762 local terms energy: -134.030673 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 1.954 (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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -389.139472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.139472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976778 (E_RNA) where: Base-Base interactions energy: -268.660 where: short stacking energy: -109.460 Base-Backbone interact. energy: 0.287 local terms energy: -121.604479 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.837 (S_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: 266 Temperature: 1.150000 Total energy: -347.230326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.230326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024057 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.962 local terms energy: -115.106249 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -20.670 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -349.134001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.134001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.765936 (E_RNA) where: Base-Base interactions energy: -232.416 where: short stacking energy: -104.789 Base-Backbone interact. energy: -1.715 local terms energy: -122.634621 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 7.632 (S_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: 266 Temperature: 1.250000 Total energy: -329.184965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.184965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.910543 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -81.492 Base-Backbone interact. energy: 1.119 local terms energy: -114.614516 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -312.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306619 (E_RNA) where: Base-Base interactions energy: -208.176 where: short stacking energy: -95.547 Base-Backbone interact. energy: -1.741 local terms energy: -110.389117 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -20.864 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -278.554843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.651026 (E_RNA) where: Base-Base interactions energy: -178.822 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.482 local terms energy: -101.346539 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -522.648304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.710605 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -141.251 Base-Backbone interact. energy: 1.689 local terms energy: -149.338723 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -480.818924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.818924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.655769 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.665 local terms energy: -159.520134 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -435.937483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.511097 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -134.090 Base-Backbone interact. energy: 1.264 local terms energy: -143.827086 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -377.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438948 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.684 local terms energy: -139.444936 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -362.016810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.875674 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -107.862 Base-Backbone interact. energy: 7.543 local terms energy: -128.247736 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -360.788428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.788428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.440969 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -108.547 Base-Backbone interact. energy: -0.117 local terms energy: -136.257723 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 6.653 (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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -330.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.804731 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -97.483 Base-Backbone interact. energy: -1.835 local terms energy: -102.790878 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -12.337 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -337.847359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.869481 (E_RNA) where: Base-Base interactions energy: -224.626 where: short stacking energy: -106.721 Base-Backbone interact. energy: -1.841 local terms energy: -113.402566 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -306.980105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.980105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011893 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.564 local terms energy: -109.104416 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -283.871140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.140667 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.720 local terms energy: -101.174969 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -509.217009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057602 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -143.641 Base-Backbone interact. energy: 0.085 local terms energy: -148.862464 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -485.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.531207 (E_RNA) where: Base-Base interactions energy: -330.949 where: short stacking energy: -130.422 Base-Backbone interact. energy: -1.524 local terms energy: -153.059105 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -442.886727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.886727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.974699 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.114 local terms energy: -127.761994 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -377.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534757 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.572 local terms energy: -128.607934 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -363.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.371032 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -102.881 Base-Backbone interact. energy: 0.250 local terms energy: -125.666406 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.877 (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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -367.899198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.899198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.896078 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -106.344 Base-Backbone interact. energy: 0.458 local terms energy: -132.897102 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.997 (S_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: 268 Temperature: 1.200000 Total energy: -339.271937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863075 (E_RNA) where: Base-Base interactions energy: -236.614 where: short stacking energy: -108.661 Base-Backbone interact. energy: -0.614 local terms energy: -109.635169 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -22.413 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -336.620493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.167527 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.220 local terms energy: -121.235194 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -24.759 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -297.522120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.825449 (E_RNA) where: Base-Base interactions energy: -188.379 where: short stacking energy: -75.102 Base-Backbone interact. energy: 0.203 local terms energy: -112.648974 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 3.303 (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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -292.992169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.889003 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -61.016 Base-Backbone interact. energy: -1.880 local terms energy: -107.684534 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 3.897 (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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -520.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.667453 (E_RNA) where: Base-Base interactions energy: -367.179 where: short stacking energy: -136.934 Base-Backbone interact. energy: -1.810 local terms energy: -151.678801 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -450.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.824666 (E_RNA) where: Base-Base interactions energy: -305.279 where: short stacking energy: -130.459 Base-Backbone interact. energy: 0.023 local terms energy: -147.568488 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -464.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.698754 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.407 local terms energy: -134.644163 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 3.902 (S_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: 269 Temperature: 1.050000 Total energy: -376.956404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.346630 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -117.017 Base-Backbone interact. energy: -1.950 local terms energy: -125.944326 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -371.483948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952642 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.647 local terms energy: -123.367757 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -358.493409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.493409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890912 (E_RNA) where: Base-Base interactions energy: -240.212 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.134 local terms energy: -119.544062 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -350.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.442199 (E_RNA) where: Base-Base interactions energy: -226.519 where: short stacking energy: -100.694 Base-Backbone interact. energy: 0.579 local terms energy: -131.502275 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -346.871436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.023151 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.802 local terms energy: -121.621440 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -309.217069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.217069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.342089 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.820 local terms energy: -107.372812 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -288.254657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743310 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.776 local terms energy: -105.187510 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 4.489 (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: 270 Temperature: 0.900000 Total energy: -527.941928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056407 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -138.592 Base-Backbone interact. energy: 2.055 local terms energy: -149.183540 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -452.282766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.282766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393458 (E_RNA) where: Base-Base interactions energy: -306.088 where: short stacking energy: -126.513 Base-Backbone interact. energy: -1.453 local terms energy: -147.852597 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -480.089956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412732 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -133.887 Base-Backbone interact. energy: -2.967 local terms energy: -146.067928 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -381.006462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.156296 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -112.473 Base-Backbone interact. energy: 5.972 local terms energy: -127.934894 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -363.781264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.781264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424038 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.280 local terms energy: -134.872847 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -358.652000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.652000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.421531 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.273 local terms energy: -124.282604 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -360.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288697 (E_RNA) where: Base-Base interactions energy: -245.353 where: short stacking energy: -107.820 Base-Backbone interact. energy: 0.183 local terms energy: -123.118502 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 7.290 (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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -330.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811259 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -95.615 Base-Backbone interact. energy: 0.614 local terms energy: -112.497431 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -330.166386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.321816 (E_RNA) where: Base-Base interactions energy: -213.153 where: short stacking energy: -92.959 Base-Backbone interact. energy: -0.856 local terms energy: -126.312437 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -24.325 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -279.180168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.180168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.973691 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -73.525 Base-Backbone interact. energy: -2.450 local terms energy: -112.255128 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -514.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416577 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -137.682 Base-Backbone interact. energy: 0.325 local terms energy: -140.385788 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -488.741590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.794991 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -132.418 Base-Backbone interact. energy: -1.397 local terms energy: -141.726653 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -444.862389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.862389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100773 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.090 local terms energy: -155.466552 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.238 (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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -404.361797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.361797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.631181 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.716 local terms energy: -141.528922 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -364.932645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402853 (E_RNA) where: Base-Base interactions energy: -243.604 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.969 local terms energy: -125.829727 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 5.470 (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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -358.118363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.118363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122737 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -99.843 Base-Backbone interact. energy: -1.505 local terms energy: -121.855534 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -348.408064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.408064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.257012 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.503 local terms energy: -126.089426 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 2.849 (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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -322.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.160602 (E_RNA) where: Base-Base interactions energy: -217.037 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.906 local terms energy: -112.217493 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 7.183 (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: 271 Temperature: 1.300000 Total energy: -307.921354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.921354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.938421 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -81.512 Base-Backbone interact. energy: -1.254 local terms energy: -106.662720 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -288.282972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.282972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.327270 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.105 local terms energy: -99.651559 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -523.574328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845907 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.271 local terms energy: -151.310033 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -508.546121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597350 (E_RNA) where: Base-Base interactions energy: -367.209 where: short stacking energy: -138.418 Base-Backbone interact. energy: -2.904 local terms energy: -139.483993 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -444.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.280852 (E_RNA) where: Base-Base interactions energy: -298.014 where: short stacking energy: -113.403 Base-Backbone interact. energy: -1.245 local terms energy: -148.022401 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 2.757 (S_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: -395.726086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913294 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -110.155 Base-Backbone interact. energy: 0.619 local terms energy: -131.244414 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -361.451206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.245496 (E_RNA) where: Base-Base interactions energy: -247.274 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.479 local terms energy: -119.492211 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 5.794 (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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -346.182852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.182852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.446076 (E_RNA) where: Base-Base interactions energy: -222.890 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.759 local terms energy: -127.797452 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -358.304626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.304626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048782 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -107.476 Base-Backbone interact. energy: -1.228 local terms energy: -118.947314 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -321.078774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.401953 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -96.131 Base-Backbone interact. energy: -1.572 local terms energy: -121.032705 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 2.323 (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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -302.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083558 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -85.865 Base-Backbone interact. energy: -1.259 local terms energy: -119.043046 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -323.448574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857737 (E_RNA) where: Base-Base interactions energy: -216.238 where: short stacking energy: -85.350 Base-Backbone interact. energy: 4.905 local terms energy: -116.524792 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 4.409 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -519.430446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.616649 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -148.250 Base-Backbone interact. energy: -1.164 local terms energy: -139.184731 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -511.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.992393 (E_RNA) where: Base-Base interactions energy: -381.727 where: short stacking energy: -140.529 Base-Backbone interact. energy: 0.987 local terms energy: -131.252336 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -441.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047078 (E_RNA) where: Base-Base interactions energy: -295.989 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.056 local terms energy: -147.001264 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -393.206764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.206764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.407748 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -121.018 Base-Backbone interact. energy: -1.230 local terms energy: -134.509714 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -378.986313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.571968 (E_RNA) where: Base-Base interactions energy: -244.923 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.820 local terms energy: -133.828542 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -364.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.937160 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.816 local terms energy: -129.954583 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -331.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.899553 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -94.310 Base-Backbone interact. energy: -1.854 local terms energy: -118.909705 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 8.579 (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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -329.372622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748154 (E_RNA) where: Base-Base interactions energy: -219.499 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.932 local terms energy: -117.317505 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -303.314420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729570 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -80.731 Base-Backbone interact. energy: -1.985 local terms energy: -110.670142 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -316.633403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.633403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291358 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -84.670 Base-Backbone interact. energy: 0.137 local terms energy: -101.514936 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 4.658 (S_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: 274 Temperature: 0.900000 Total energy: -511.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452015 (E_RNA) where: Base-Base interactions energy: -370.212 where: short stacking energy: -138.150 Base-Backbone interact. energy: -3.376 local terms energy: -140.863883 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -496.046918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.356652 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.213 local terms energy: -130.862896 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -447.831024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.831024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.975543 (E_RNA) where: Base-Base interactions energy: -312.705 where: short stacking energy: -124.675 Base-Backbone interact. energy: 4.636 local terms energy: -141.906028 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -395.944651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.213429 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.243 local terms energy: -123.985805 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -390.354819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.354819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.166585 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -119.911 Base-Backbone interact. energy: 0.111 local terms energy: -132.938853 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. 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: -346.075207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.075207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.358139 (E_RNA) where: Base-Base interactions energy: -231.517 where: short stacking energy: -101.928 Base-Backbone interact. energy: -1.024 local terms energy: -113.816804 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -340.807183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.807183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.978525 (E_RNA) where: Base-Base interactions energy: -226.867 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.256 local terms energy: -114.855668 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 1.171 (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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -311.465714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.528108 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -92.824 Base-Backbone interact. energy: 0.222 local terms energy: -124.256251 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -330.380989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566332 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -94.113 Base-Backbone interact. energy: -0.681 local terms energy: -119.987297 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -286.444476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.444476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497474 (E_RNA) where: Base-Base interactions energy: -184.171 where: short stacking energy: -66.363 Base-Backbone interact. energy: -1.216 local terms energy: -107.111232 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -509.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942784 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -142.024 Base-Backbone interact. energy: -3.378 local terms energy: -147.654904 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 4.623 (S_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: 275 Temperature: 0.950000 Total energy: -500.857040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217005 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.152 local terms energy: -141.314456 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -442.674950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.857689 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -125.493 Base-Backbone interact. energy: 1.960 local terms energy: -145.567150 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -403.188524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.188524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.870241 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.296 local terms energy: -139.061471 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 6.682 (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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -411.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.910049 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -104.221 Base-Backbone interact. energy: -1.360 local terms energy: -148.919891 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -354.424048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.424048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.523156 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -95.891 Base-Backbone interact. energy: -1.009 local terms energy: -126.561080 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -350.354018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.842146 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -104.862 Base-Backbone interact. energy: 0.140 local terms energy: -113.324937 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -316.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.125854 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.861 local terms energy: -106.418854 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -331.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394668 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.760 local terms energy: -110.552715 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 2.774 (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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -296.547039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.547039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.901805 (E_RNA) where: Base-Base interactions energy: -191.675 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.617 local terms energy: -108.610138 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -517.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906210 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -136.615 Base-Backbone interact. energy: -1.402 local terms energy: -138.592916 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -493.372528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.372528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.102929 (E_RNA) where: Base-Base interactions energy: -348.098 where: short stacking energy: -140.974 Base-Backbone interact. energy: 0.026 local terms energy: -148.031296 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 2.730 (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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -449.686987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.686987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391063 (E_RNA) where: Base-Base interactions energy: -309.949 where: short stacking energy: -119.761 Base-Backbone interact. energy: 0.054 local terms energy: -142.496102 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -408.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.160554 (E_RNA) where: Base-Base interactions energy: -274.644 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.589 local terms energy: -140.927925 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -377.337077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727319 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -108.766 Base-Backbone interact. energy: -1.497 local terms energy: -127.377424 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -333.575077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.575077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241754 (E_RNA) where: Base-Base interactions energy: -202.934 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.133 local terms energy: -131.174999 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -348.512688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992543 (E_RNA) where: Base-Base interactions energy: -226.606 where: short stacking energy: -98.762 Base-Backbone interact. energy: -0.753 local terms energy: -121.633104 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -337.090256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217375 (E_RNA) where: Base-Base interactions energy: -226.819 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.138 local terms energy: -111.259993 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -320.576532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029401 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -84.369 Base-Backbone interact. energy: -1.249 local terms energy: -106.798312 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -300.737179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.737179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.347193 (E_RNA) where: Base-Base interactions energy: -199.020 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.769 local terms energy: -107.557669 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -502.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970012 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.202 local terms energy: -134.901197 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -491.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.931638 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -134.652 Base-Backbone interact. energy: -1.275 local terms energy: -143.684753 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.551 (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: 277 Temperature: 1.000000 Total energy: -442.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.474524 (E_RNA) where: Base-Base interactions energy: -294.549 where: short stacking energy: -120.071 Base-Backbone interact. energy: 0.028 local terms energy: -149.953666 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -387.115082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.115082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.647271 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.831 local terms energy: -137.718273 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -25.357 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -370.895148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327329 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.434 local terms energy: -123.140387 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -22.388 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -340.135460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.135460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.882096 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.808 local terms energy: -120.577437 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 3.747 (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: 277 Temperature: 1.200000 Total energy: -363.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.612987 (E_RNA) where: Base-Base interactions energy: -236.008 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.383 local terms energy: -128.221472 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.837 (S_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: 277 Temperature: 1.250000 Total energy: -341.866298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.093219 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -104.406 Base-Backbone interact. energy: -2.306 local terms energy: -105.144713 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -308.566672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.566672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.286150 (E_RNA) where: Base-Base interactions energy: -191.604 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.527 local terms energy: -120.155479 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 3.719 (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: 277 Temperature: 1.350000 Total energy: -297.893253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.893253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.731241 (E_RNA) where: Base-Base interactions energy: -193.798 where: short stacking energy: -75.802 Base-Backbone interact. energy: -1.132 local terms energy: -107.801719 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 4.838 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -504.082082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.082082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911479 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.636 local terms energy: -149.102404 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 2.829 (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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -476.866897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479691 (E_RNA) where: Base-Base interactions energy: -333.220 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.662 local terms energy: -143.597879 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -446.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733525 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -121.285 Base-Backbone interact. energy: -1.147 local terms energy: -137.944209 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -390.436457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610424 (E_RNA) where: Base-Base interactions energy: -268.708 where: short stacking energy: -108.770 Base-Backbone interact. energy: -0.953 local terms energy: -120.948776 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -355.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.642440 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.416 local terms energy: -122.111047 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -343.878151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.292922 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -109.412 Base-Backbone interact. energy: -1.057 local terms energy: -115.553894 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 1.415 (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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -350.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.179042 (E_RNA) where: Base-Base interactions energy: -226.073 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.048 local terms energy: -127.058115 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 2.565 (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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -340.631052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671220 (E_RNA) where: Base-Base interactions energy: -228.719 where: short stacking energy: -100.590 Base-Backbone interact. energy: -1.429 local terms energy: -111.523524 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -311.513311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.513311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674237 (E_RNA) where: Base-Base interactions energy: -212.721 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.601 local terms energy: -104.351963 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 6.161 (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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -287.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.578760 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -76.080 Base-Backbone interact. energy: -1.246 local terms energy: -101.153709 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 7.974 (S_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: 279 Temperature: 0.900000 Total energy: -502.288911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.288911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865716 (E_RNA) where: Base-Base interactions energy: -361.729 where: short stacking energy: -137.400 Base-Backbone interact. energy: -1.087 local terms energy: -143.049212 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 3.577 (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: 279 Temperature: 0.950000 Total energy: -488.312620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586343 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -130.909 Base-Backbone interact. energy: 0.254 local terms energy: -151.138150 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -436.608295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.608295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456103 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -127.310 Base-Backbone interact. energy: 1.357 local terms energy: -136.656191 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 2.848 (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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -406.011576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.949341 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.853 local terms energy: -148.695599 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -379.710975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.028698 (E_RNA) where: Base-Base interactions energy: -253.673 where: short stacking energy: -106.771 Base-Backbone interact. energy: 2.887 local terms energy: -131.242661 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -379.201986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439153 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -100.334 Base-Backbone interact. energy: -1.197 local terms energy: -135.869723 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -326.335663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.557632 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.894 local terms energy: -123.886708 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -368.268684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.268684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548469 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -104.885 Base-Backbone interact. energy: -1.055 local terms energy: -124.160240 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 2.280 (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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -320.397388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.776273 (E_RNA) where: Base-Base interactions energy: -208.433 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.673 local terms energy: -119.669870 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -285.476459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.476459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.854590 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -75.807 Base-Backbone interact. energy: -1.216 local terms energy: -115.651583 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -518.644847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.644847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089614 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.320 local terms energy: -154.958582 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -498.490908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980789 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -133.298 Base-Backbone interact. energy: -2.110 local terms energy: -145.827363 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 3.490 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -415.688641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.688641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.864363 (E_RNA) where: Base-Base interactions energy: -282.560 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.278 local terms energy: -133.026177 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -429.113347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.113347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.620428 (E_RNA) where: Base-Base interactions energy: -292.473 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.354 local terms energy: -139.502078 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -373.794092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.794092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.515578 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -107.137 Base-Backbone interact. energy: -1.600 local terms energy: -125.128591 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 6.721 (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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -362.166070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.106629 (E_RNA) where: Base-Base interactions energy: -245.490 where: short stacking energy: -99.475 Base-Backbone interact. energy: -0.444 local terms energy: -122.172548 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -339.045182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.315606 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -101.082 Base-Backbone interact. energy: -1.356 local terms energy: -116.617348 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 4.270 (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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -307.356726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798959 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.631 local terms energy: -102.362492 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -308.270144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.270144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.544813 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -91.618 Base-Backbone interact. energy: -1.231 local terms energy: -120.381221 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -305.372117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.372117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.572192 (E_RNA) where: Base-Base interactions energy: -198.889 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.322 local terms energy: -109.361018 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 3.200 (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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -507.608651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753495 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -130.379 Base-Backbone interact. energy: 4.023 local terms energy: -140.386839 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -494.932555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407014 (E_RNA) where: Base-Base interactions energy: -373.564 where: short stacking energy: -131.462 Base-Backbone interact. energy: -2.070 local terms energy: -122.772677 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -411.469152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.469152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520470 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.129 local terms energy: -144.996074 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 3.051 (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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -417.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.943733 (E_RNA) where: Base-Base interactions energy: -286.174 where: short stacking energy: -114.705 Base-Backbone interact. energy: 1.643 local terms energy: -135.412334 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 2.120 (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: 281 Temperature: 1.100000 Total energy: -378.057088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407641 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -103.427 Base-Backbone interact. energy: -2.156 local terms energy: -127.308204 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -368.493817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.493817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.033094 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -105.295 Base-Backbone interact. energy: -1.544 local terms energy: -128.043408 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -352.540886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.540886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492805 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.073 local terms energy: -129.434079 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -308.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078580 (E_RNA) where: Base-Base interactions energy: -206.625 where: short stacking energy: -76.803 Base-Backbone interact. energy: 2.890 local terms energy: -107.344179 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -306.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.943529 (E_RNA) where: Base-Base interactions energy: -205.488 where: short stacking energy: -90.760 Base-Backbone interact. energy: 0.919 local terms energy: -104.374101 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 2.225 (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: 281 Temperature: 1.350000 Total energy: -298.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.918421 (E_RNA) where: Base-Base interactions energy: -206.179 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.507 local terms energy: -95.233284 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 2.955 (S_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: 282 Temperature: 0.900000 Total energy: -500.272721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630141 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -125.569 Base-Backbone interact. energy: -2.284 local terms energy: -135.634700 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -482.274760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.152613 (E_RNA) where: Base-Base interactions energy: -340.137 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.605 local terms energy: -145.410681 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -396.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.531235 (E_RNA) where: Base-Base interactions energy: -270.304 where: short stacking energy: -125.804 Base-Backbone interact. energy: 0.139 local terms energy: -131.366209 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -427.017740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.017740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.688577 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -118.373 Base-Backbone interact. energy: -1.061 local terms energy: -135.939299 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 2.671 (S_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: 282 Temperature: 1.100000 Total energy: -370.263893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.263893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173435 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -115.823 Base-Backbone interact. energy: 1.976 local terms energy: -112.577390 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -350.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.665171 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.273 local terms energy: -112.972164 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -361.611165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.611165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.244053 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -113.540 Base-Backbone interact. energy: -1.148 local terms energy: -128.309938 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -340.332404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.332404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.214497 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.618 local terms energy: -110.233179 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -328.889328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.889328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624133 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -92.426 Base-Backbone interact. energy: 0.194 local terms energy: -119.159815 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -282.077641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.077641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.803436 (E_RNA) where: Base-Base interactions energy: -195.410 where: short stacking energy: -76.219 Base-Backbone interact. energy: 0.090 local terms energy: -92.483961 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 5.726 (S_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: 283 Temperature: 0.900000 Total energy: -496.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.185434 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -126.468 Base-Backbone interact. energy: -2.281 local terms energy: -134.608695 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -498.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241431 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.622 local terms energy: -144.920721 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. 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: -404.789699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.453905 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -108.190 Base-Backbone interact. energy: -1.019 local terms energy: -129.756562 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -414.243077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.243077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.468562 (E_RNA) where: Base-Base interactions energy: -286.740 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.361 local terms energy: -132.367642 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 5.225 (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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -421.124115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.414462 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -122.287 Base-Backbone interact. energy: 2.658 local terms energy: -134.566269 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -340.765132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.765132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488301 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -99.986 Base-Backbone interact. energy: -1.466 local terms energy: -136.016536 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 1.723 (S_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: 283 Temperature: 1.200000 Total energy: -368.391589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.698784 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -102.161 Base-Backbone interact. energy: 1.351 local terms energy: -118.575896 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 3.307 (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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -328.017803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.017803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.122347 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.328 local terms energy: -121.681753 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -299.624030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.151780 (E_RNA) where: Base-Base interactions energy: -187.102 where: short stacking energy: -83.141 Base-Backbone interact. energy: -1.142 local terms energy: -113.906905 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 2.528 (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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -306.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.377059 (E_RNA) where: Base-Base interactions energy: -208.379 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.396 local terms energy: -98.601942 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -496.809312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113129 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -132.959 Base-Backbone interact. energy: -1.277 local terms energy: -145.475075 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -488.367540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.900502 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -127.302 Base-Backbone interact. energy: -1.862 local terms energy: -149.755023 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -424.507248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.924403 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -112.263 Base-Backbone interact. energy: 0.851 local terms energy: -139.703103 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -402.208373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.208373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.256328 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -127.596 Base-Backbone interact. energy: -1.286 local terms energy: -144.649431 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -417.328288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.328288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.884381 (E_RNA) where: Base-Base interactions energy: -290.014 where: short stacking energy: -108.111 Base-Backbone interact. energy: 1.503 local terms energy: -131.373613 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 2.556 (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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -326.842823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.842823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.653617 (E_RNA) where: Base-Base interactions energy: -208.484 where: short stacking energy: -99.291 Base-Backbone interact. energy: -0.396 local terms energy: -124.773607 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 6.811 (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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -366.962820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292155 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -107.997 Base-Backbone interact. energy: -1.360 local terms energy: -124.663295 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -330.886813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.886813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.721940 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.744 local terms energy: -125.853771 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 1.835 (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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -299.523364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.523364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.009602 (E_RNA) where: Base-Base interactions energy: -197.329 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.884 local terms energy: -105.797357 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 4.486 (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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -288.905309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.905309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.352559 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -79.651 Base-Backbone interact. energy: 0.201 local terms energy: -96.473717 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 5.447 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -494.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303673 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -139.644 Base-Backbone interact. energy: -1.046 local terms energy: -139.819362 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -483.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.221894 (E_RNA) where: Base-Base interactions energy: -340.032 where: short stacking energy: -140.505 Base-Backbone interact. energy: -2.028 local terms energy: -145.161859 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 3.270 (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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -397.273146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.854675 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.643 local terms energy: -137.814620 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -436.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221540 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -124.660 Base-Backbone interact. energy: -1.504 local terms energy: -143.689978 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.385 (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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -390.655906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.655906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876276 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -108.765 Base-Backbone interact. energy: 2.582 local terms energy: -128.183436 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -359.859447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.161166 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -123.631 Base-Backbone interact. energy: 5.026 local terms energy: -102.851352 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -311.058967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.646494 (E_RNA) where: Base-Base interactions energy: -192.317 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.384 local terms energy: -124.945465 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -316.355324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.355324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345151 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -84.164 Base-Backbone interact. energy: 1.274 local terms energy: -118.673948 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 3.990 (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: 285 Temperature: 1.300000 Total energy: -319.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.853586 (E_RNA) where: Base-Base interactions energy: -212.921 where: short stacking energy: -91.530 Base-Backbone interact. energy: -1.881 local terms energy: -106.050820 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -316.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.062325 (E_RNA) where: Base-Base interactions energy: -215.337 where: short stacking energy: -88.422 Base-Backbone interact. energy: -1.217 local terms energy: -102.508739 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -495.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996213 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -140.224 Base-Backbone interact. energy: 3.368 local terms energy: -143.339651 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -499.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789836 (E_RNA) where: Base-Base interactions energy: -353.386 where: short stacking energy: -140.380 Base-Backbone interact. energy: 1.508 local terms energy: -150.911488 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 3.283 (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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -453.388319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.388319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342711 (E_RNA) where: Base-Base interactions energy: -302.542 where: short stacking energy: -125.298 Base-Backbone interact. energy: 0.924 local terms energy: -154.724784 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -388.141186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.141186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910770 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -102.864 Base-Backbone interact. energy: -1.291 local terms energy: -139.709555 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 1.770 (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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -384.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167149 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.226 local terms energy: -135.558800 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -341.401941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.401941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.579652 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -99.969 Base-Backbone interact. energy: 1.125 local terms energy: -120.726540 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -341.638607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.638607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.839605 (E_RNA) where: Base-Base interactions energy: -215.304 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.068 local terms energy: -134.467090 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -29.841 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -330.156802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.156802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297500 (E_RNA) where: Base-Base interactions energy: -206.697 where: short stacking energy: -99.762 Base-Backbone interact. energy: -0.438 local terms energy: -124.162747 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -323.265571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691874 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -93.287 Base-Backbone interact. energy: 1.137 local terms energy: -107.252590 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 3.426 (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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -295.359589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.359589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.834876 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -80.063 Base-Backbone interact. energy: 7.696 local terms energy: -104.694851 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -489.957575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.957575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519502 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.444 local terms energy: -136.003562 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -499.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521413 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.601 local terms energy: -146.140078 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -443.149037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.557272 (E_RNA) where: Base-Base interactions energy: -315.396 where: short stacking energy: -129.702 Base-Backbone interact. energy: -1.744 local terms energy: -128.417063 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -392.759346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.759346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.904470 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.781 local terms energy: -126.709717 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -378.962907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182496 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -116.135 Base-Backbone interact. energy: 3.327 local terms energy: -137.562976 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -345.503219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.503219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782181 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -101.332 Base-Backbone interact. energy: -0.627 local terms energy: -123.466982 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -30.041 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -332.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.927227 (E_RNA) where: Base-Base interactions energy: -220.060 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.256 local terms energy: -118.610918 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -330.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.996189 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -94.458 Base-Backbone interact. energy: 3.140 local terms energy: -124.115310 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -327.614357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622716 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -87.064 Base-Backbone interact. energy: 0.024 local terms energy: -118.391625 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -298.825783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.381851 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -78.671 Base-Backbone interact. energy: 1.859 local terms energy: -103.635990 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 3.556 (S_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: 288 Temperature: 0.900000 Total energy: -518.536896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232335 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -138.033 Base-Backbone interact. energy: -1.588 local terms energy: -146.858604 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 1.695 (S_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: 288 Temperature: 0.950000 Total energy: -488.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.439778 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -144.188 Base-Backbone interact. energy: 1.768 local terms energy: -133.545127 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -429.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.032424 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.230 local terms energy: -138.385088 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 1.249 (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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -389.076501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.076501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.242771 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -97.336 Base-Backbone interact. energy: -1.611 local terms energy: -138.158413 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 1.166 (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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -372.285848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.285848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.315479 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -129.368 Base-Backbone interact. energy: 1.037 local terms energy: -136.543745 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -357.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.126983 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -94.450 Base-Backbone interact. energy: -1.076 local terms energy: -121.857129 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 2.262 (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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -317.540496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.540496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.459365 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.035 local terms energy: -122.258539 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 10.919 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -311.818455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.523537 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.632 local terms energy: -114.491995 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -334.475071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.320130 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.713 local terms energy: -100.572588 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 5.845 (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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -289.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.529325 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.633 local terms energy: -103.304981 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -3.012 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -507.252075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406770 (E_RNA) where: Base-Base interactions energy: -356.663 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.612 local terms energy: -152.131839 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -471.378803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.378803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569099 (E_RNA) where: Base-Base interactions energy: -328.192 where: short stacking energy: -142.634 Base-Backbone interact. energy: 0.381 local terms energy: -143.758182 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -437.608911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.839796 (E_RNA) where: Base-Base interactions energy: -304.864 where: short stacking energy: -128.811 Base-Backbone interact. energy: -1.425 local terms energy: -133.550986 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 2.231 (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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -379.673356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.673356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439009 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -113.546 Base-Backbone interact. energy: 0.357 local terms energy: -138.742384 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 7.766 (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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -389.440558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.440558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.418314 (E_RNA) where: Base-Base interactions energy: -276.615 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.583 local terms energy: -118.220355 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -355.655364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.655364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.128289 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.940 local terms energy: -137.357306 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -22.765 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -333.106000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.106000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595609 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -101.099 Base-Backbone interact. energy: -1.089 local terms energy: -120.957933 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 4.490 (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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -322.947632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.012584 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -84.348 Base-Backbone interact. energy: -2.426 local terms energy: -102.817856 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -300.507726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.507726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203910 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.855 local terms energy: -107.358799 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -287.187950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.187950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.729674 (E_RNA) where: Base-Base interactions energy: -180.028 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.595 local terms energy: -111.106790 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -527.410872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737038 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -153.770 Base-Backbone interact. energy: -1.647 local terms energy: -155.358950 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -474.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.203801 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -135.930 Base-Backbone interact. energy: 1.358 local terms energy: -147.808020 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -442.965563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641160 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -122.188 Base-Backbone interact. energy: -1.206 local terms energy: -148.081780 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. 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: -398.272132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.272132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665964 (E_RNA) where: Base-Base interactions energy: -256.300 where: short stacking energy: -125.932 Base-Backbone interact. energy: 0.747 local terms energy: -143.113145 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -381.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272726 (E_RNA) where: Base-Base interactions energy: -255.052 where: short stacking energy: -117.091 Base-Backbone interact. energy: -1.224 local terms energy: -130.996122 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -338.958392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300858 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.879 local terms energy: -119.146567 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -19.346 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -345.420088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.420088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.858468 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.930 local terms energy: -117.544905 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -327.957904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.430526 (E_RNA) where: Base-Base interactions energy: -214.827 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.675 local terms energy: -113.928557 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -303.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.999258 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -85.629 Base-Backbone interact. energy: 0.343 local terms energy: -97.853067 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -292.156540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.156540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497147 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -75.231 Base-Backbone interact. energy: -1.679 local terms energy: -92.545003 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -518.855181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.855181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964350 (E_RNA) where: Base-Base interactions energy: -360.184 where: short stacking energy: -130.188 Base-Backbone interact. energy: -1.840 local terms energy: -158.940667 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -493.568091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.568091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.733230 (E_RNA) where: Base-Base interactions energy: -341.643 where: short stacking energy: -148.165 Base-Backbone interact. energy: -1.188 local terms energy: -150.902149 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -430.861804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.861804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.733561 (E_RNA) where: Base-Base interactions energy: -297.769 where: short stacking energy: -117.034 Base-Backbone interact. energy: 0.812 local terms energy: -136.776111 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -383.983993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.442022 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.500 local terms energy: -139.568467 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -368.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.287021 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.748 local terms energy: -134.135785 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 3.155 (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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -350.789836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.849691 (E_RNA) where: Base-Base interactions energy: -230.277 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.875 local terms energy: -124.698111 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -344.666457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.666457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.824004 (E_RNA) where: Base-Base interactions energy: -228.633 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.215 local terms energy: -118.976484 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -329.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.364313 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -100.104 Base-Backbone interact. energy: -1.291 local terms energy: -117.444892 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 5.739 (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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -308.359688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.359688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.700332 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -84.816 Base-Backbone interact. energy: -1.852 local terms energy: -112.890704 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -302.395899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.395899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.319425 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -90.552 Base-Backbone interact. energy: -1.500 local terms energy: -108.698605 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 3.924 (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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -502.992456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.992456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425196 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -141.505 Base-Backbone interact. energy: -3.413 local terms energy: -141.488606 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -462.682677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839264 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -123.462 Base-Backbone interact. energy: -3.170 local terms energy: -143.399273 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -440.520822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.028005 (E_RNA) where: Base-Base interactions energy: -299.918 where: short stacking energy: -131.223 Base-Backbone interact. energy: 0.166 local terms energy: -144.276835 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -372.214775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.214775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.406746 (E_RNA) where: Base-Base interactions energy: -246.117 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.320 local terms energy: -131.969692 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -383.864583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.864583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055486 (E_RNA) where: Base-Base interactions energy: -256.005 where: short stacking energy: -108.624 Base-Backbone interact. energy: -1.775 local terms energy: -129.275528 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -382.398658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.398658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.835403 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.870 local terms energy: -122.604763 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -348.857684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.857684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.291840 (E_RNA) where: Base-Base interactions energy: -237.449 where: short stacking energy: -98.751 Base-Backbone interact. energy: 0.496 local terms energy: -112.338820 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -324.249916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.249916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124548 (E_RNA) where: Base-Base interactions energy: -212.567 where: short stacking energy: -96.910 Base-Backbone interact. energy: -1.223 local terms energy: -117.334258 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 6.875 (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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -303.778644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.778644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.474155 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.261 local terms energy: -108.815643 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -281.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500186 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -75.536 Base-Backbone interact. energy: 0.539 local terms energy: -113.826079 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 12.621 (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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -529.418391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104609 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.933 local terms energy: -157.513442 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -457.960508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.960508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.257073 (E_RNA) where: Base-Base interactions energy: -319.626 where: short stacking energy: -131.749 Base-Backbone interact. energy: -1.316 local terms energy: -137.314512 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -447.379982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.379982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603868 (E_RNA) where: Base-Base interactions energy: -309.938 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.317 local terms energy: -139.349629 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 2.224 (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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -372.052327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.052327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.312615 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -100.514 Base-Backbone interact. energy: -1.062 local terms energy: -132.547984 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -375.979443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217876 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -119.418 Base-Backbone interact. energy: 1.360 local terms energy: -140.339085 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 4.238 (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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -343.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.650529 (E_RNA) where: Base-Base interactions energy: -235.637 where: short stacking energy: -90.298 Base-Backbone interact. energy: 7.082 local terms energy: -116.096409 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -364.653900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.784929 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.630 local terms energy: -100.943657 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -321.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842689 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -95.041 Base-Backbone interact. energy: 0.210 local terms energy: -116.770808 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -301.279935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993259 (E_RNA) where: Base-Base interactions energy: -209.606 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.879 local terms energy: -94.508063 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 3.713 (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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -275.703654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.703654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.805231 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.014 local terms energy: -108.538784 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -513.267769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.267769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.422341 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -133.561 Base-Backbone interact. energy: -2.666 local terms energy: -152.909838 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -487.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.704867 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -131.658 Base-Backbone interact. energy: -1.741 local terms energy: -134.575151 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -431.315530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.315530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.387504 (E_RNA) where: Base-Base interactions energy: -306.525 where: short stacking energy: -125.072 Base-Backbone interact. energy: 0.134 local terms energy: -126.997410 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 2.072 (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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -392.167843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.806722 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -118.945 Base-Backbone interact. energy: -1.137 local terms energy: -141.200879 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 5.639 (S_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: 294 Temperature: 1.100000 Total energy: -371.630919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.630919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638527 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.608 local terms energy: -132.931667 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -360.360594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.360594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314320 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.333 local terms energy: -120.254702 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 2.954 (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: 294 Temperature: 1.200000 Total energy: -331.452789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.969470 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -94.702 Base-Backbone interact. energy: 0.807 local terms energy: -103.674730 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -324.023513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.023513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.634079 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -90.383 Base-Backbone interact. energy: 1.863 local terms energy: -114.404490 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -317.955445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894209 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -100.421 Base-Backbone interact. energy: 1.414 local terms energy: -108.610641 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.939 (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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -296.558761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.893788 (E_RNA) where: Base-Base interactions energy: -191.106 where: short stacking energy: -92.960 Base-Backbone interact. energy: 0.171 local terms energy: -113.959477 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -529.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898403 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -136.702 Base-Backbone interact. energy: -1.242 local terms energy: -143.367089 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -480.895864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.111918 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.161 local terms energy: -153.504766 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -433.149067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785514 (E_RNA) where: Base-Base interactions energy: -305.782 where: short stacking energy: -129.381 Base-Backbone interact. energy: 0.338 local terms energy: -130.341880 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 2.636 (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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -400.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.275727 (E_RNA) where: Base-Base interactions energy: -269.127 where: short stacking energy: -120.889 Base-Backbone interact. energy: 0.030 local terms energy: -133.178784 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 1.817 (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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -379.014600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.014600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.126109 (E_RNA) where: Base-Base interactions energy: -248.371 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.814 local terms energy: -134.940932 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -362.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614130 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.051 local terms energy: -128.710304 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 1.125 (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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -335.201363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.201363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.475177 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -76.731 Base-Backbone interact. energy: 0.026 local terms energy: -113.422692 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -348.369298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.030318 (E_RNA) where: Base-Base interactions energy: -234.620 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.643 local terms energy: -113.767436 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -305.523568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.523568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596590 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -86.385 Base-Backbone interact. energy: 1.381 local terms energy: -110.975938 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -292.932253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.932253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436825 (E_RNA) where: Base-Base interactions energy: -199.718 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.630 local terms energy: -95.088295 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -520.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.034432 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -135.223 Base-Backbone interact. energy: -1.408 local terms energy: -146.224616 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -473.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577419 (E_RNA) where: Base-Base interactions energy: -329.040 where: short stacking energy: -121.072 Base-Backbone interact. energy: 1.524 local terms energy: -146.061588 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -435.336452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.336452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.359980 (E_RNA) where: Base-Base interactions energy: -298.561 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.407 local terms energy: -139.391583 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -380.773513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.778731 (E_RNA) where: Base-Base interactions energy: -249.271 where: short stacking energy: -100.277 Base-Backbone interact. energy: -1.217 local terms energy: -136.290352 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -368.417030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.417030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.591822 (E_RNA) where: Base-Base interactions energy: -243.062 where: short stacking energy: -108.278 Base-Backbone interact. energy: 2.854 local terms energy: -134.384600 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -359.077430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.367938 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.269 local terms energy: -131.862121 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 7.291 (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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -303.005710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.005710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.308855 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.895 local terms energy: -104.772523 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 4.303 (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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -316.088915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.088915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741998 (E_RNA) where: Base-Base interactions energy: -208.824 where: short stacking energy: -93.408 Base-Backbone interact. energy: 0.091 local terms energy: -110.009756 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -334.790718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.790718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.066467 (E_RNA) where: Base-Base interactions energy: -241.595 where: short stacking energy: -94.920 Base-Backbone interact. energy: 4.824 local terms energy: -98.294557 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -311.301795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022461 (E_RNA) where: Base-Base interactions energy: -192.667 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.598 local terms energy: -121.756836 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 3.721 (S_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: 297 Temperature: 0.900000 Total energy: -540.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956415 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -143.530 Base-Backbone interact. energy: -2.739 local terms energy: -148.583678 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -467.282994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.282994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966141 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.656 local terms energy: -136.699395 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -433.812919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.812919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.118219 (E_RNA) where: Base-Base interactions energy: -295.366 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.372 local terms energy: -141.379367 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 3.305 (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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -378.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925826 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.389 local terms energy: -135.739351 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -397.449167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.449167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.183085 (E_RNA) where: Base-Base interactions energy: -276.490 where: short stacking energy: -128.929 Base-Backbone interact. energy: 0.034 local terms energy: -126.726633 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 5.734 (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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -337.193175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.193175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891784 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -106.574 Base-Backbone interact. energy: 0.787 local terms energy: -118.959296 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 1.699 (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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -344.947765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.947765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359951 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.379 local terms energy: -117.847698 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 5.412 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -322.287997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.400852 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.171 local terms energy: -119.021468 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 1.113 (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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -313.292971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.747863 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -74.728 Base-Backbone interact. energy: 0.514 local terms energy: -120.592079 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -303.449102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226318 (E_RNA) where: Base-Base interactions energy: -193.897 where: short stacking energy: -88.109 Base-Backbone interact. energy: 2.374 local terms energy: -114.702819 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 2.777 (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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -527.634801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906322 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -138.631 Base-Backbone interact. energy: -2.408 local terms energy: -147.931551 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 1.272 (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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -470.175459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316701 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -127.486 Base-Backbone interact. energy: -1.888 local terms energy: -157.009465 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -432.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.844940 (E_RNA) where: Base-Base interactions energy: -293.186 where: short stacking energy: -132.262 Base-Backbone interact. energy: 0.316 local terms energy: -141.975342 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 2.280 (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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -404.271507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.271507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730685 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -125.647 Base-Backbone interact. energy: 0.044 local terms energy: -132.766660 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -389.082629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.659925 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -111.944 Base-Backbone interact. energy: 0.554 local terms energy: -137.990481 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -338.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708946 (E_RNA) where: Base-Base interactions energy: -214.898 where: short stacking energy: -101.064 Base-Backbone interact. energy: 0.172 local terms energy: -131.982786 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -336.778309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.778309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.026591 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -99.835 Base-Backbone interact. energy: 0.001 local terms energy: -125.562507 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -311.868394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.868394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.644670 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.774 local terms energy: -101.345335 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 3.776 (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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -302.602076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.269219 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -81.851 Base-Backbone interact. energy: 1.405 local terms energy: -117.606800 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -22.344 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -316.228330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.968141 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.265 local terms energy: -105.744982 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -532.365897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211325 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -143.926 Base-Backbone interact. energy: -2.660 local terms energy: -148.196865 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -471.221569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.221569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.805015 (E_RNA) where: Base-Base interactions energy: -343.034 where: short stacking energy: -133.520 Base-Backbone interact. energy: -1.354 local terms energy: -127.417642 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -443.179136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265307 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -135.564 Base-Backbone interact. energy: 1.441 local terms energy: -139.015573 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -403.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.856870 (E_RNA) where: Base-Base interactions energy: -279.220 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.478 local terms energy: -129.158447 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 5.753 (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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -373.899365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.899365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.704211 (E_RNA) where: Base-Base interactions energy: -244.745 where: short stacking energy: -108.170 Base-Backbone interact. energy: -1.051 local terms energy: -135.908776 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 7.805 (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: 299 Temperature: 1.150000 Total energy: -337.555700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.555700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376924 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -98.912 Base-Backbone interact. energy: 0.093 local terms energy: -114.733773 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -17.418 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -323.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.707973 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -103.697 Base-Backbone interact. energy: 1.406 local terms energy: -106.049653 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -346.073855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.073855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194230 (E_RNA) where: Base-Base interactions energy: -222.827 where: short stacking energy: -92.303 Base-Backbone interact. energy: -1.009 local terms energy: -127.358129 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 5.120 (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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -309.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641351 (E_RNA) where: Base-Base interactions energy: -204.931 where: short stacking energy: -80.986 Base-Backbone interact. energy: 0.071 local terms energy: -104.780936 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -314.712399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.081631 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -96.933 Base-Backbone interact. energy: 0.649 local terms energy: -103.683777 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -538.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861954 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -142.083 Base-Backbone interact. energy: -2.804 local terms energy: -145.179914 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -471.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.719119 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.160 local terms energy: -140.834336 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -427.916613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.916613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.592044 (E_RNA) where: Base-Base interactions energy: -287.059 where: short stacking energy: -116.902 Base-Backbone interact. energy: -0.002 local terms energy: -143.530827 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 2.675 (S_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: 300 Temperature: 1.050000 Total energy: -387.645087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.645087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300940 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.869 local terms energy: -126.665114 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 4.656 (S_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: 300 Temperature: 1.100000 Total energy: -378.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090815 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -113.694 Base-Backbone interact. energy: 4.983 local terms energy: -129.804665 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 5.464 (S_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: 300 Temperature: 1.150000 Total energy: -357.155847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.155847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.805165 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.337 local terms energy: -129.770874 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -337.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398855 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.890 local terms energy: -121.826137 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -334.135330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154974 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -83.150 Base-Backbone interact. energy: -0.021 local terms energy: -122.602266 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -329.875562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.459420 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -101.268 Base-Backbone interact. energy: 0.041 local terms energy: -109.851146 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -314.429742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.429742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.422766 (E_RNA) where: Base-Base interactions energy: -210.695 where: short stacking energy: -78.398 Base-Backbone interact. energy: 0.647 local terms energy: -111.374515 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 6.993 (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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -521.288570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096933 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -137.115 Base-Backbone interact. energy: -1.108 local terms energy: -148.535006 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -454.439174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.439174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.657854 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -128.315 Base-Backbone interact. energy: 1.342 local terms energy: -130.768112 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -438.213867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.213867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617591 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -123.051 Base-Backbone interact. energy: 0.630 local terms energy: -139.389753 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 2.404 (S_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: 301 Temperature: 1.050000 Total energy: -389.380760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.569081 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -113.276 Base-Backbone interact. energy: 0.074 local terms energy: -127.018021 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 7.188 (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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -369.260269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.260269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.242707 (E_RNA) where: Base-Base interactions energy: -251.136 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.969 local terms energy: -120.138105 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -340.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.551275 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.318 local terms energy: -126.440437 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -336.727660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.727660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261695 (E_RNA) where: Base-Base interactions energy: -230.297 where: short stacking energy: -90.830 Base-Backbone interact. energy: -1.233 local terms energy: -107.731804 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -327.953165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.667371 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.818 local terms energy: -112.735702 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -300.001228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.436373 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.618 local terms energy: -105.492323 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 6.435 (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: 301 Temperature: 1.350000 Total energy: -273.859039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.859039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.441100 (E_RNA) where: Base-Base interactions energy: -181.975 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.616 local terms energy: -103.850419 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 12.582 (S_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: 302 Temperature: 0.900000 Total energy: -510.036817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119205 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.695 local terms energy: -157.487978 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 2.082 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -455.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159875 (E_RNA) where: Base-Base interactions energy: -326.376 where: short stacking energy: -130.408 Base-Backbone interact. energy: 0.263 local terms energy: -130.046948 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -443.653788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242699 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -128.995 Base-Backbone interact. energy: -1.104 local terms energy: -137.347975 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -388.779370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981254 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.487 local terms energy: -135.386689 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -28.116 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -390.892096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.892096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.439266 (E_RNA) where: Base-Base interactions energy: -273.324 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.818 local terms energy: -121.297147 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -347.009616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.009616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.883369 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.186 local terms energy: -121.744948 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -323.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.820778 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -90.989 Base-Backbone interact. energy: 0.745 local terms energy: -102.683525 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -323.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.086545 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -94.040 Base-Backbone interact. energy: -1.097 local terms energy: -119.429083 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 3.862 (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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -311.715650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.715650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536675 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -85.805 Base-Backbone interact. energy: 0.557 local terms energy: -111.738566 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -293.420488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.656297 (E_RNA) where: Base-Base interactions energy: -212.034 where: short stacking energy: -86.462 Base-Backbone interact. energy: -1.241 local terms energy: -84.381431 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -523.481288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648504 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -138.557 Base-Backbone interact. energy: -2.083 local terms energy: -144.150968 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 1.167 (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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -461.004235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.004235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.934674 (E_RNA) where: Base-Base interactions energy: -320.958 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.324 local terms energy: -142.652744 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 2.930 (S_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: 303 Temperature: 1.000000 Total energy: -460.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844675 (E_RNA) where: Base-Base interactions energy: -322.432 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.567 local terms energy: -138.846318 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 1.295 (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: 303 Temperature: 1.050000 Total energy: -389.342984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811683 (E_RNA) where: Base-Base interactions energy: -261.149 where: short stacking energy: -116.310 Base-Backbone interact. energy: 1.275 local terms energy: -135.937407 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 6.469 (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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -370.451291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823545 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.524 local terms energy: -120.909997 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -337.144809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653152 (E_RNA) where: Base-Base interactions energy: -224.645 where: short stacking energy: -103.413 Base-Backbone interact. energy: 0.502 local terms energy: -123.510194 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -355.857565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.857565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029701 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.299 local terms energy: -121.157476 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -320.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.994114 (E_RNA) where: Base-Base interactions energy: -212.085 where: short stacking energy: -88.175 Base-Backbone interact. energy: 1.108 local terms energy: -113.016586 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -316.734582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.734582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.533407 (E_RNA) where: Base-Base interactions energy: -211.973 where: short stacking energy: -97.113 Base-Backbone interact. energy: 0.804 local terms energy: -112.364799 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -304.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024395 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -82.886 Base-Backbone interact. energy: -1.296 local terms energy: -101.674884 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -476.205592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986070 (E_RNA) where: Base-Base interactions energy: -340.203 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.423 local terms energy: -139.205497 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -514.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246343 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -142.280 Base-Backbone interact. energy: -2.580 local terms energy: -139.921275 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -462.066259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.066259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.469041 (E_RNA) where: Base-Base interactions energy: -332.330 where: short stacking energy: -130.326 Base-Backbone interact. energy: 5.748 local terms energy: -135.886890 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -400.936398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.936398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.664862 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.183 local terms energy: -143.220458 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 5.728 (S_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: 304 Temperature: 1.100000 Total energy: -383.584314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882605 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -106.897 Base-Backbone interact. energy: -1.560 local terms energy: -121.994971 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -358.587377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.085137 (E_RNA) where: Base-Base interactions energy: -230.544 where: short stacking energy: -100.759 Base-Backbone interact. energy: -2.368 local terms energy: -128.172623 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 2.498 (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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -359.534072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.634030 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.943 local terms energy: -124.320508 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 11.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -320.837398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.837398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112571 (E_RNA) where: Base-Base interactions energy: -211.011 where: short stacking energy: -86.689 Base-Backbone interact. energy: 1.238 local terms energy: -112.338723 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -290.662715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210188 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -84.986 Base-Backbone interact. energy: -2.321 local terms energy: -98.266863 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 3.547 (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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -303.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.336875 (E_RNA) where: Base-Base interactions energy: -203.857 where: short stacking energy: -92.243 Base-Backbone interact. energy: -1.718 local terms energy: -106.762626 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 8.721 (S_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: 305 Temperature: 0.900000 Total energy: -493.233834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395466 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -138.273 Base-Backbone interact. energy: 2.163 local terms energy: -152.498102 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 3.162 (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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -512.020000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454604 (E_RNA) where: Base-Base interactions energy: -372.309 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.434 local terms energy: -140.712383 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 1.435 (S_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: 305 Temperature: 1.000000 Total energy: -437.169120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.169120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247646 (E_RNA) where: Base-Base interactions energy: -311.100 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.166 local terms energy: -126.313242 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -382.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.178570 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -114.809 Base-Backbone interact. energy: -1.584 local terms energy: -131.236063 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -372.389267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747547 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.985 local terms energy: -126.547745 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -331.702083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.702083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.377786 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.412 local terms energy: -119.822187 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 4.676 (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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -354.910651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.630040 (E_RNA) where: Base-Base interactions energy: -251.146 where: short stacking energy: -107.835 Base-Backbone interact. energy: 1.562 local terms energy: -109.045407 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 3.719 (S_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: 305 Temperature: 1.250000 Total energy: -335.117391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.117391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.609250 (E_RNA) where: Base-Base interactions energy: -215.875 where: short stacking energy: -88.768 Base-Backbone interact. energy: 0.329 local terms energy: -124.062670 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 4.492 (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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -306.515637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.992549 (E_RNA) where: Base-Base interactions energy: -202.384 where: short stacking energy: -81.706 Base-Backbone interact. energy: 0.073 local terms energy: -112.681712 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -14.318 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -321.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.610144 (E_RNA) where: Base-Base interactions energy: -213.722 where: short stacking energy: -91.527 Base-Backbone interact. energy: -1.491 local terms energy: -111.396821 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 4.875 (S_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: 306 Temperature: 0.900000 Total energy: -516.640176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762667 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.648 local terms energy: -147.286441 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -465.522491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.522491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.146663 (E_RNA) where: Base-Base interactions energy: -327.233 where: short stacking energy: -122.865 Base-Backbone interact. energy: -1.064 local terms energy: -139.850409 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -452.932418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.380439 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -122.018 Base-Backbone interact. energy: 0.959 local terms energy: -142.364967 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -399.314524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.314524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.986522 (E_RNA) where: Base-Base interactions energy: -279.187 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.726 local terms energy: -125.073517 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 5.672 (S_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: 306 Temperature: 1.100000 Total energy: -364.455067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.455067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.632528 (E_RNA) where: Base-Base interactions energy: -243.090 where: short stacking energy: -102.708 Base-Backbone interact. energy: -0.143 local terms energy: -125.399402 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 4.177 (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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -363.047295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.384654 (E_RNA) where: Base-Base interactions energy: -245.008 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.983 local terms energy: -121.394054 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -335.169380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.385090 (E_RNA) where: Base-Base interactions energy: -211.955 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.704 local terms energy: -128.725842 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 6.216 (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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -319.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.415452 (E_RNA) where: Base-Base interactions energy: -198.837 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.793 local terms energy: -127.785096 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.035 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -308.462086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.454505 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -78.598 Base-Backbone interact. energy: 4.945 local terms energy: -114.604137 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -304.647197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818047 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -81.222 Base-Backbone interact. energy: 2.892 local terms energy: -107.670523 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -517.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.112350 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -132.286 Base-Backbone interact. energy: -1.445 local terms energy: -148.462172 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 1.763 (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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -451.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475645 (E_RNA) where: Base-Base interactions energy: -308.705 where: short stacking energy: -124.032 Base-Backbone interact. energy: 0.499 local terms energy: -143.269969 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -439.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.495578 (E_RNA) where: Base-Base interactions energy: -305.733 where: short stacking energy: -120.294 Base-Backbone interact. energy: 1.095 local terms energy: -137.857788 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 3.076 (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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -393.445878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.445878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.635351 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.949 local terms energy: -143.520648 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.502 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -387.185081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.185081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939987 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -99.912 Base-Backbone interact. energy: -1.042 local terms energy: -129.103904 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -348.305697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.530675 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.803 local terms energy: -133.201476 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -24.931 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -342.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.639533 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.794 local terms energy: -122.206008 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -330.516181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237389 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -95.063 Base-Backbone interact. energy: 5.188 local terms energy: -118.486121 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -290.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257862 (E_RNA) where: Base-Base interactions energy: -192.955 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.596 local terms energy: -100.706849 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -1.555 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -302.906453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.788720 (E_RNA) where: Base-Base interactions energy: -204.699 where: short stacking energy: -75.229 Base-Backbone interact. energy: -1.015 local terms energy: -99.075425 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 1.882 (S_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: -520.657265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.415556 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -137.459 Base-Backbone interact. energy: -1.621 local terms energy: -142.248554 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -466.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.119230 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -122.298 Base-Backbone interact. energy: -1.513 local terms energy: -143.792910 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -423.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.492747 (E_RNA) where: Base-Base interactions energy: -284.684 where: short stacking energy: -122.027 Base-Backbone interact. energy: -1.360 local terms energy: -140.448638 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -393.402254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.402254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.024284 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.541 local terms energy: -121.114240 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 6.622 (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: 308 Temperature: 1.100000 Total energy: -375.128761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976031 (E_RNA) where: Base-Base interactions energy: -257.355 where: short stacking energy: -96.975 Base-Backbone interact. energy: 0.865 local terms energy: -119.486000 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -372.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637343 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -121.060 Base-Backbone interact. energy: -1.558 local terms energy: -123.143723 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 3.382 (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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -322.897024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.897024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.649020 (E_RNA) where: Base-Base interactions energy: -204.014 where: short stacking energy: -105.389 Base-Backbone interact. energy: 1.777 local terms energy: -125.411334 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -326.230938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234255 (E_RNA) where: Base-Base interactions energy: -217.361 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.912 local terms energy: -112.961320 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -313.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.267413 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -82.758 Base-Backbone interact. energy: -1.230 local terms energy: -106.809099 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -316.384523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.384523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.247168 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -79.960 Base-Backbone interact. energy: -0.735 local terms energy: -124.213147 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -519.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725010 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -142.572 Base-Backbone interact. energy: -1.112 local terms energy: -137.136722 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 1.821 (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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -447.696582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.696582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.895052 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.452 local terms energy: -147.549657 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -457.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917653 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -129.732 Base-Backbone interact. energy: 2.109 local terms energy: -125.598674 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -387.004876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.004876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.329125 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -111.776 Base-Backbone interact. energy: 1.141 local terms energy: -131.235287 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -369.886581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.886581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628092 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.558 local terms energy: -124.508087 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 3.742 (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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -348.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.458093 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -97.471 Base-Backbone interact. energy: -1.920 local terms energy: -121.995929 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -359.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.078969 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -110.603 Base-Backbone interact. energy: -1.238 local terms energy: -132.588407 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -342.295194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.295194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.847080 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -100.939 Base-Backbone interact. energy: 4.293 local terms energy: -113.880209 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 4.552 (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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -312.010020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.010020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.910775 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -74.539 Base-Backbone interact. energy: 0.787 local terms energy: -99.916277 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -305.095717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.889879 (E_RNA) where: Base-Base interactions energy: -207.661 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.720 local terms energy: -100.508627 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -519.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.764486 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -139.981 Base-Backbone interact. energy: 0.095 local terms energy: -143.247922 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -443.099939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.099939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781888 (E_RNA) where: Base-Base interactions energy: -291.329 where: short stacking energy: -130.737 Base-Backbone interact. energy: 0.461 local terms energy: -156.913741 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 4.682 (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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -414.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.729470 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -124.532 Base-Backbone interact. energy: -1.270 local terms energy: -139.263746 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 4.462 (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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -443.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.041285 (E_RNA) where: Base-Base interactions energy: -301.240 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.705 local terms energy: -143.096305 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -373.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.710591 (E_RNA) where: Base-Base interactions energy: -245.097 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.758 local terms energy: -132.855012 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 5.395 (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: 310 Temperature: 1.150000 Total energy: -373.333940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.502007 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -111.636 Base-Backbone interact. energy: -1.658 local terms energy: -119.764120 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 2.168 (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: 310 Temperature: 1.200000 Total energy: -344.148039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.934302 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -105.492 Base-Backbone interact. energy: 6.336 local terms energy: -127.663988 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -315.697614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.072337 (E_RNA) where: Base-Base interactions energy: -198.516 where: short stacking energy: -69.134 Base-Backbone interact. energy: 0.215 local terms energy: -117.771690 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -302.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.721017 (E_RNA) where: Base-Base interactions energy: -199.531 where: short stacking energy: -86.316 Base-Backbone interact. energy: -1.699 local terms energy: -103.490474 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 2.452 (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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -315.024141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239578 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -98.625 Base-Backbone interact. energy: -1.379 local terms energy: -105.757831 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 5.215 (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: 311 Temperature: 0.900000 Total energy: -522.047426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903859 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -146.916 Base-Backbone interact. energy: 2.632 local terms energy: -143.672397 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -437.996770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.996770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.269339 (E_RNA) where: Base-Base interactions energy: -292.603 where: short stacking energy: -126.525 Base-Backbone interact. energy: -1.243 local terms energy: -146.423435 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 2.273 (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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -408.683456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.683456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.163193 (E_RNA) where: Base-Base interactions energy: -264.989 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.807 local terms energy: -147.367078 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -444.759756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.759756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.654971 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.938 local terms energy: -135.940906 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -367.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.013664 (E_RNA) where: Base-Base interactions energy: -240.772 where: short stacking energy: -92.832 Base-Backbone interact. energy: 1.484 local terms energy: -131.726000 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -340.258057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.258057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.457108 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.861 local terms energy: -127.926552 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -324.300126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.300126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.337426 (E_RNA) where: Base-Base interactions energy: -211.119 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.582 local terms energy: -115.636408 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -311.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.493726 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.954 local terms energy: -101.259974 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -303.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850252 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -85.586 Base-Backbone interact. energy: 2.136 local terms energy: -97.287884 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -291.666529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.666529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.758004 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.662 local terms energy: -115.883016 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -10.932 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -524.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.665829 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -140.764 Base-Backbone interact. energy: 1.205 local terms energy: -154.153215 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -460.553673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.164859 (E_RNA) where: Base-Base interactions energy: -310.068 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.144 local terms energy: -152.952925 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 2.611 (S_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: -457.460362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.973045 (E_RNA) where: Base-Base interactions energy: -316.376 where: short stacking energy: -123.880 Base-Backbone interact. energy: 0.115 local terms energy: -141.711945 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -378.705097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.170857 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -105.543 Base-Backbone interact. energy: 0.018 local terms energy: -134.558571 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 5.466 (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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -359.767389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.767389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.492918 (E_RNA) where: Base-Base interactions energy: -232.700 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.955 local terms energy: -133.837815 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 7.726 (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: 312 Temperature: 1.150000 Total energy: -358.321911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.586737 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -112.272 Base-Backbone interact. energy: 1.091 local terms energy: -126.293234 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -344.808188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.808188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.528149 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -94.464 Base-Backbone interact. energy: 0.372 local terms energy: -129.978856 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -303.037457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.069853 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -79.766 Base-Backbone interact. energy: 1.465 local terms energy: -118.863293 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 2.032 (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: 312 Temperature: 1.300000 Total energy: -307.344562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.344562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.864334 (E_RNA) where: Base-Base interactions energy: -208.068 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.199 local terms energy: -100.598264 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -309.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267165 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -90.431 Base-Backbone interact. energy: 0.641 local terms energy: -117.178111 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 1.455 (S_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: 313 Temperature: 0.900000 Total energy: -521.287091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340480 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -135.801 Base-Backbone interact. energy: -1.171 local terms energy: -151.280975 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -469.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.390674 (E_RNA) where: Base-Base interactions energy: -321.305 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.851 local terms energy: -148.234230 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -432.578962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.578962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.673502 (E_RNA) where: Base-Base interactions energy: -301.763 where: short stacking energy: -122.465 Base-Backbone interact. energy: 2.734 local terms energy: -135.644854 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -372.986157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.582275 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -108.158 Base-Backbone interact. energy: -1.335 local terms energy: -132.259970 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 7.596 (S_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: 313 Temperature: 1.100000 Total energy: -385.544200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.544200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.800974 (E_RNA) where: Base-Base interactions energy: -276.882 where: short stacking energy: -120.627 Base-Backbone interact. energy: 0.585 local terms energy: -115.503569 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -368.014583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.803958 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -98.548 Base-Backbone interact. energy: -1.935 local terms energy: -141.416749 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 7.789 (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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -337.659216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.659216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.013077 (E_RNA) where: Base-Base interactions energy: -234.218 where: short stacking energy: -103.754 Base-Backbone interact. energy: 0.046 local terms energy: -104.841901 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -322.206840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.206840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835110 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -100.949 Base-Backbone interact. energy: 2.596 local terms energy: -102.242849 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 1.628 (S_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: 313 Temperature: 1.300000 Total energy: -323.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.935538 (E_RNA) where: Base-Base interactions energy: -223.000 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.764 local terms energy: -104.171482 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -299.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.165558 (E_RNA) where: Base-Base interactions energy: -200.409 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.785 local terms energy: -100.971447 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 2.748 (S_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: -527.987689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092329 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -144.253 Base-Backbone interact. energy: -2.485 local terms energy: -140.660530 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -473.449061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.436410 (E_RNA) where: Base-Base interactions energy: -332.282 where: short stacking energy: -126.695 Base-Backbone interact. energy: -3.892 local terms energy: -138.262630 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -432.996950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.996950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.002497 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -128.717 Base-Backbone interact. energy: 1.232 local terms energy: -133.883147 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -381.281516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.281516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326101 (E_RNA) where: Base-Base interactions energy: -257.943 where: short stacking energy: -120.464 Base-Backbone interact. energy: 0.173 local terms energy: -128.556540 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 5.045 (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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -379.930843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389941 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -106.834 Base-Backbone interact. energy: 0.879 local terms energy: -129.822776 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -356.687821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.173261 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -109.027 Base-Backbone interact. energy: -1.063 local terms energy: -131.591578 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -330.054129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.054129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900305 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.100 local terms energy: -119.600580 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -320.674097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.674097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.041146 (E_RNA) where: Base-Base interactions energy: -229.453 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.580 local terms energy: -97.008181 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 6.367 (S_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: 314 Temperature: 1.300000 Total energy: -337.554617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.259537 (E_RNA) where: Base-Base interactions energy: -229.215 where: short stacking energy: -89.390 Base-Backbone interact. energy: 0.974 local terms energy: -112.019011 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 2.705 (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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -289.136925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.136925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.962370 (E_RNA) where: Base-Base interactions energy: -190.973 where: short stacking energy: -70.693 Base-Backbone interact. energy: 0.545 local terms energy: -99.533951 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -522.204861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554223 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.931 local terms energy: -143.426964 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -457.767843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236570 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -138.371 Base-Backbone interact. energy: 3.265 local terms energy: -139.624528 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -427.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.025015 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -127.641 Base-Backbone interact. energy: 0.196 local terms energy: -129.337641 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -394.667720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.667720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.666884 (E_RNA) where: Base-Base interactions energy: -262.646 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.118 local terms energy: -138.139200 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -360.159877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.159877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.342389 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -102.498 Base-Backbone interact. energy: -1.890 local terms energy: -135.439010 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -351.508326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.508326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.550124 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.597 local terms energy: -131.770790 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.329150 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.616 local terms energy: -116.300012 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 4.866 (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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -326.022508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.022508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295344 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.477 local terms energy: -108.379943 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -311.001308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.001308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466572 (E_RNA) where: Base-Base interactions energy: -211.602 where: short stacking energy: -92.108 Base-Backbone interact. energy: -0.459 local terms energy: -105.405944 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -298.887150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.887150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.856901 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -79.927 Base-Backbone interact. energy: 0.814 local terms energy: -109.553490 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 3.970 (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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -516.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287255 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -144.214 Base-Backbone interact. energy: 0.879 local terms energy: -145.083408 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -467.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.228571 (E_RNA) where: Base-Base interactions energy: -328.920 where: short stacking energy: -129.023 Base-Backbone interact. energy: 0.339 local terms energy: -138.648135 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -425.032932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.032932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.794791 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -122.830 Base-Backbone interact. energy: 0.186 local terms energy: -146.288088 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 2.762 (S_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: 316 Temperature: 1.050000 Total energy: -385.127472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.127472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.398698 (E_RNA) where: Base-Base interactions energy: -259.640 where: short stacking energy: -105.709 Base-Backbone interact. energy: -1.465 local terms energy: -130.293729 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -379.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.278492 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -104.064 Base-Backbone interact. energy: 1.376 local terms energy: -142.862339 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -359.771614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.771614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186266 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.956 local terms energy: -119.633435 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 5.415 (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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -325.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.732379 (E_RNA) where: Base-Base interactions energy: -219.622 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.014 local terms energy: -109.096056 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -331.307823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.315199 (E_RNA) where: Base-Base interactions energy: -213.748 where: short stacking energy: -96.499 Base-Backbone interact. energy: -1.392 local terms energy: -120.175934 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -297.333955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.333955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.815938 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -73.819 Base-Backbone interact. energy: -0.624 local terms energy: -99.071122 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -303.081435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.081435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.400318 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.682 local terms energy: -117.394608 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -523.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307004 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -138.008 Base-Backbone interact. energy: -2.005 local terms energy: -155.109674 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 1.843 (S_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: 317 Temperature: 0.950000 Total energy: -459.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.291933 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.340 local terms energy: -149.797733 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 2.758 (S_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: 317 Temperature: 1.000000 Total energy: -449.732382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.732382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.412507 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.457 local terms energy: -138.699899 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -390.656336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.724562 (E_RNA) where: Base-Base interactions energy: -248.747 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.996 local terms energy: -147.982243 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -374.166873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392698 (E_RNA) where: Base-Base interactions energy: -251.494 where: short stacking energy: -115.482 Base-Backbone interact. energy: 1.243 local terms energy: -125.141956 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -357.866819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.866819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689626 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -95.901 Base-Backbone interact. energy: -1.923 local terms energy: -111.752256 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -339.148208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.148208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864528 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.149 local terms energy: -110.796224 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -344.295195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.295195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.503959 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -102.894 Base-Backbone interact. energy: -1.079 local terms energy: -118.903780 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -287.410428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.085954 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -67.565 Base-Backbone interact. energy: 0.722 local terms energy: -120.832466 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. 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: -311.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.127796 (E_RNA) where: Base-Base interactions energy: -194.481 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.930 local terms energy: -120.717100 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -519.312592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426123 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -137.393 Base-Backbone interact. energy: 0.214 local terms energy: -148.403563 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -459.415961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789993 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.497 local terms energy: -150.698705 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -398.729161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.729161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926365 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -112.011 Base-Backbone interact. energy: -1.447 local terms energy: -141.865554 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 3.197 (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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -444.307394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.980676 (E_RNA) where: Base-Base interactions energy: -317.169 where: short stacking energy: -115.671 Base-Backbone interact. energy: 1.776 local terms energy: -129.588455 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -379.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380457 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -105.061 Base-Backbone interact. energy: 1.076 local terms energy: -137.586840 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -362.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272998 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -101.789 Base-Backbone interact. energy: -1.138 local terms energy: -116.616657 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. 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: -340.953597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.953597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598831 (E_RNA) where: Base-Base interactions energy: -226.275 where: short stacking energy: -106.911 Base-Backbone interact. energy: 2.428 local terms energy: -121.751686 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 4.645 (S_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: 318 Temperature: 1.250000 Total energy: -341.120130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.120130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.091297 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.653 local terms energy: -125.051408 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 2.971 (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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -339.621687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.621687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.667392 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -103.515 Base-Backbone interact. energy: -1.765 local terms energy: -126.232175 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -316.113722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075229 (E_RNA) where: Base-Base interactions energy: -205.643 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.030 local terms energy: -116.403107 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 5.962 (S_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: 319 Temperature: 0.900000 Total energy: -526.562037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.562037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235038 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -150.192 Base-Backbone interact. energy: 0.233 local terms energy: -154.783127 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -471.375683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.375683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.848539 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.255 local terms energy: -157.544515 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.473 (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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -393.196397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.198761 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -120.899 Base-Backbone interact. energy: 0.021 local terms energy: -132.926317 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -425.943334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.943334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.153085 (E_RNA) where: Base-Base interactions energy: -299.587 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.100 local terms energy: -126.466087 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -371.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.487628 (E_RNA) where: Base-Base interactions energy: -254.313 where: short stacking energy: -108.749 Base-Backbone interact. energy: 0.042 local terms energy: -118.216048 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -373.436553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.341478 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.917 local terms energy: -127.384520 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 6.905 (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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -330.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.422802 (E_RNA) where: Base-Base interactions energy: -203.931 where: short stacking energy: -91.498 Base-Backbone interact. energy: -1.063 local terms energy: -131.428342 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -341.036348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745373 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.781 local terms energy: -112.960592 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 3.709 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -321.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.421968 (E_RNA) where: Base-Base interactions energy: -198.731 where: short stacking energy: -88.663 Base-Backbone interact. energy: -1.017 local terms energy: -122.674049 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -323.347883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.347883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007320 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.747 local terms energy: -99.954006 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -523.050208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.980221 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -143.781 Base-Backbone interact. energy: -1.458 local terms energy: -154.288813 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -456.476151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.476151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.927423 (E_RNA) where: Base-Base interactions energy: -321.384 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.411 local terms energy: -137.132354 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 2.451 (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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -383.494813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.476534 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.636 local terms energy: -136.391725 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -424.507585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.983999 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.483 local terms energy: -132.891954 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -382.189484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.189484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.445803 (E_RNA) where: Base-Base interactions energy: -258.348 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.638 local terms energy: -132.459740 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -31.613 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -369.414150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.414150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.278164 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -98.262 Base-Backbone interact. energy: 0.989 local terms energy: -127.082758 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -344.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.195820 (E_RNA) where: Base-Base interactions energy: -230.105 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.278 local terms energy: -115.812532 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 1.327 (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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -311.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.705246 (E_RNA) where: Base-Base interactions energy: -202.697 where: short stacking energy: -79.091 Base-Backbone interact. energy: -1.055 local terms energy: -113.953401 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 6.147 (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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -322.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.685945 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.619 local terms energy: -111.650148 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -284.261511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.535034 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -74.483 Base-Backbone interact. energy: -1.228 local terms energy: -94.543004 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -527.857124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.857124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582978 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -146.065 Base-Backbone interact. energy: -1.450 local terms energy: -155.445380 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.726 (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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -469.735321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.735321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.781333 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.779 local terms energy: -134.007582 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -384.472933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.472933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359123 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -121.759 Base-Backbone interact. energy: -2.171 local terms energy: -134.468299 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -422.457332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.970096 (E_RNA) where: Base-Base interactions energy: -298.578 where: short stacking energy: -117.404 Base-Backbone interact. energy: 1.325 local terms energy: -125.717063 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -380.907187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.030499 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -113.854 Base-Backbone interact. energy: 3.641 local terms energy: -124.802679 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -373.582887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.582887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.295546 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.639 local terms energy: -133.106004 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -362.292190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.109383 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -100.842 Base-Backbone interact. energy: -2.958 local terms energy: -127.213081 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -325.595790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.595790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.919999 (E_RNA) where: Base-Base interactions energy: -213.454 where: short stacking energy: -92.681 Base-Backbone interact. energy: -1.309 local terms energy: -116.156987 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -309.103719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.103719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.965932 (E_RNA) where: Base-Base interactions energy: -218.016 where: short stacking energy: -89.244 Base-Backbone interact. energy: 2.116 local terms energy: -97.065478 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 3.862 (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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -313.983164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815191 (E_RNA) where: Base-Base interactions energy: -210.267 where: short stacking energy: -90.652 Base-Backbone interact. energy: 0.420 local terms energy: -104.968035 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -500.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881852 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -132.400 Base-Backbone interact. energy: 2.325 local terms energy: -155.355271 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -511.124283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386594 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -143.614 Base-Backbone interact. energy: -2.011 local terms energy: -151.874561 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -444.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.041412 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -108.989 Base-Backbone interact. energy: -1.132 local terms energy: -135.002570 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.936 (S_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: 322 Temperature: 1.050000 Total energy: -382.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245546 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -98.047 Base-Backbone interact. energy: -1.273 local terms energy: -151.761641 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -390.722125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661336 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -101.144 Base-Backbone interact. energy: -1.046 local terms energy: -126.541916 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.939 (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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -373.578441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.167211 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -112.770 Base-Backbone interact. energy: -1.906 local terms energy: -127.785633 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 5.589 (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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -328.036922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552930 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -96.137 Base-Backbone interact. energy: 3.398 local terms energy: -110.394714 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -307.910720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.910720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991953 (E_RNA) where: Base-Base interactions energy: -198.815 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.427 local terms energy: -110.750465 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -298.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.365458 (E_RNA) where: Base-Base interactions energy: -186.829 where: short stacking energy: -72.492 Base-Backbone interact. energy: -0.798 local terms energy: -111.738566 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -278.110494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.889963 (E_RNA) where: Base-Base interactions energy: -170.774 where: short stacking energy: -63.305 Base-Backbone interact. energy: 4.843 local terms energy: -118.959365 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 6.779 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -487.689111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.893153 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.156 local terms energy: -147.978494 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -476.818434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763337 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -132.312 Base-Backbone interact. energy: 1.680 local terms energy: -134.388508 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -488.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769804 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -133.698 Base-Backbone interact. energy: 0.289 local terms energy: -144.135510 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 2.386 (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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -395.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.437266 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -98.137 Base-Backbone interact. energy: 1.818 local terms energy: -134.453187 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -361.129181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.129181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343707 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.583 local terms energy: -113.170756 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -375.903875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.903875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875889 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -111.801 Base-Backbone interact. energy: 3.851 local terms energy: -117.962508 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -329.455338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.455338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.686940 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -88.368 Base-Backbone interact. energy: -1.441 local terms energy: -112.689200 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -323.406921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719492 (E_RNA) where: Base-Base interactions energy: -217.768 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.040 local terms energy: -105.911777 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -299.881309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.327784 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.264 local terms energy: -99.447517 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 2.446 (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: 323 Temperature: 1.350000 Total energy: -302.288556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.288556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.482493 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -77.048 Base-Backbone interact. energy: 0.696 local terms energy: -106.746895 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -476.549991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.485815 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.352 local terms energy: -151.160697 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -464.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.312336 (E_RNA) where: Base-Base interactions energy: -337.635 where: short stacking energy: -125.952 Base-Backbone interact. energy: 1.203 local terms energy: -128.880496 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -490.749425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223217 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -137.329 Base-Backbone interact. energy: -1.565 local terms energy: -151.598393 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -383.816058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.415329 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.251 local terms energy: -131.161454 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -387.520973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913706 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.518 local terms energy: -123.771641 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -362.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945082 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.497 local terms energy: -117.396645 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -340.068330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.068330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.440417 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -99.149 Base-Backbone interact. energy: 1.204 local terms energy: -127.323202 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -316.226138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745490 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.826 local terms energy: -118.260273 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -287.915331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.915331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.623462 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.868 local terms energy: -112.093615 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -18.146 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -304.507534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.507534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.672640 (E_RNA) where: Base-Base interactions energy: -195.818 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.381 local terms energy: -111.473292 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -476.893788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297142 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -134.496 Base-Backbone interact. energy: -1.142 local terms energy: -141.167868 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -452.561393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.561393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.937781 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.159 local terms energy: -144.523751 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -481.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.777538 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -120.519 Base-Backbone interact. energy: 0.012 local terms energy: -146.234890 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 1.432 (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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -421.335508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.577420 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -112.988 Base-Backbone interact. energy: 2.455 local terms energy: -133.450080 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -370.959772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.806746 (E_RNA) where: Base-Base interactions energy: -246.689 where: short stacking energy: -106.082 Base-Backbone interact. energy: 0.992 local terms energy: -130.109821 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 4.847 (S_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: 325 Temperature: 1.150000 Total energy: -344.294675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.519325 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -105.002 Base-Backbone interact. energy: -1.848 local terms energy: -122.403646 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -20.779 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -339.520618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.520618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.240718 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -93.544 Base-Backbone interact. energy: 0.023 local terms energy: -128.164200 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -316.769903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.582245 (E_RNA) where: Base-Base interactions energy: -210.032 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.744 local terms energy: -106.805423 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -322.401674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272690 (E_RNA) where: Base-Base interactions energy: -208.645 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.738 local terms energy: -113.890111 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -310.320745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.320745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.150154 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -72.383 Base-Backbone interact. energy: -1.170 local terms energy: -113.565049 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 2.829 (S_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: 326 Temperature: 0.900000 Total energy: -495.303824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.622841 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -122.852 Base-Backbone interact. energy: -1.598 local terms energy: -140.993620 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -481.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935188 (E_RNA) where: Base-Base interactions energy: -339.598 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.972 local terms energy: -143.365787 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -471.517503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.517503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.092905 (E_RNA) where: Base-Base interactions energy: -335.085 where: short stacking energy: -127.865 Base-Backbone interact. energy: -1.817 local terms energy: -137.190637 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -407.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193404 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.912 local terms energy: -138.763827 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -382.876858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771022 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.213 local terms energy: -129.210882 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 5.894 (S_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: 326 Temperature: 1.150000 Total energy: -354.453863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757762 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.552 local terms energy: -127.266669 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -330.904233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.482765 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -94.617 Base-Backbone interact. energy: 0.894 local terms energy: -130.258050 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 2.579 (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: 326 Temperature: 1.250000 Total energy: -314.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.671495 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -98.391 Base-Backbone interact. energy: -1.641 local terms energy: -116.618247 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.074 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -325.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431052 (E_RNA) where: Base-Base interactions energy: -209.645 where: short stacking energy: -84.178 Base-Backbone interact. energy: -1.719 local terms energy: -118.067140 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -293.973064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.004143 (E_RNA) where: Base-Base interactions energy: -199.715 where: short stacking energy: -92.860 Base-Backbone interact. energy: -1.307 local terms energy: -98.981578 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 6.031 (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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -481.375321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.066592 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -139.382 Base-Backbone interact. energy: -1.648 local terms energy: -141.460873 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.691 (S_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: 327 Temperature: 0.950000 Total energy: -490.912764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.912764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134113 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -128.806 Base-Backbone interact. energy: 0.727 local terms energy: -139.509318 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -451.047909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.517712 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.457 local terms energy: -136.315145 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 3.470 (S_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: 327 Temperature: 1.050000 Total energy: -396.489287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.336495 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.731 local terms energy: -139.675449 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -402.881861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.881861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023582 (E_RNA) where: Base-Base interactions energy: -288.070 where: short stacking energy: -110.083 Base-Backbone interact. energy: 5.980 local terms energy: -120.933538 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -343.055588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.055588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.960243 (E_RNA) where: Base-Base interactions energy: -221.993 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.975 local terms energy: -120.992360 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -330.973666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544578 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -82.856 Base-Backbone interact. energy: 0.359 local terms energy: -129.433762 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 1.571 (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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -335.372695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.297067 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.982 local terms energy: -117.162077 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -303.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.566602 (E_RNA) where: Base-Base interactions energy: -204.076 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.262 local terms energy: -102.228984 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -307.858928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.858928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.388209 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.607 local terms energy: -112.114690 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -10.847 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: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -481.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587110 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.619 local terms energy: -142.104954 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 2.336 (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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -481.389485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.389485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.815071 (E_RNA) where: Base-Base interactions energy: -351.844 where: short stacking energy: -128.753 Base-Backbone interact. energy: 1.909 local terms energy: -133.880891 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -477.440239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.002524 (E_RNA) where: Base-Base interactions energy: -336.823 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.333 local terms energy: -142.846447 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.562 (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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -382.257655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.257655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849383 (E_RNA) where: Base-Base interactions energy: -251.520 where: short stacking energy: -115.533 Base-Backbone interact. energy: -1.564 local terms energy: -133.765259 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -397.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.197459 (E_RNA) where: Base-Base interactions energy: -276.235 where: short stacking energy: -123.262 Base-Backbone interact. energy: -1.276 local terms energy: -120.686621 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -339.240351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.223485 (E_RNA) where: Base-Base interactions energy: -219.493 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.378 local terms energy: -121.108586 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.983 (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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -338.484358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.374192 (E_RNA) where: Base-Base interactions energy: -215.749 where: short stacking energy: -95.820 Base-Backbone interact. energy: -1.107 local terms energy: -122.518665 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -340.307648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.307648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100615 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -96.253 Base-Backbone interact. energy: -3.379 local terms energy: -124.995026 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -320.718944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299268 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -87.333 Base-Backbone interact. energy: -2.091 local terms energy: -106.340537 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -16.558 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -297.946921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.946921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.241792 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -78.379 Base-Backbone interact. energy: 0.141 local terms energy: -103.967822 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -483.131952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300687 (E_RNA) where: Base-Base interactions energy: -335.737 where: short stacking energy: -127.899 Base-Backbone interact. energy: -1.449 local terms energy: -149.115113 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -500.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.536942 (E_RNA) where: Base-Base interactions energy: -359.226 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.506 local terms energy: -143.805266 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 2.669 (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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -461.572874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.856199 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -113.757 Base-Backbone interact. energy: -1.876 local terms energy: -135.679364 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -383.071494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.227154 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -111.833 Base-Backbone interact. energy: -1.188 local terms energy: -135.226246 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 4.156 (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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -366.572589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.572589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.994974 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -96.797 Base-Backbone interact. energy: 0.819 local terms energy: -135.153141 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 6.422 (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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -356.762291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.089298 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.182 local terms energy: -106.440518 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -336.185125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.185125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252315 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -98.913 Base-Backbone interact. energy: 0.102 local terms energy: -117.554469 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -308.541679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.541679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311641 (E_RNA) where: Base-Base interactions energy: -203.168 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.310 local terms energy: -110.833838 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -325.799730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.799730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.680501 (E_RNA) where: Base-Base interactions energy: -217.339 where: short stacking energy: -90.051 Base-Backbone interact. energy: 1.486 local terms energy: -114.827487 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -305.499256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.499256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.572143 (E_RNA) where: Base-Base interactions energy: -196.384 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.667 local terms energy: -115.521788 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -489.447106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.447106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183935 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -129.318 Base-Backbone interact. energy: 1.914 local terms energy: -147.641122 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -467.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.123513 (E_RNA) where: Base-Base interactions energy: -329.537 where: short stacking energy: -137.856 Base-Backbone interact. energy: -1.397 local terms energy: -139.189437 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -482.470662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.470662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549247 (E_RNA) where: Base-Base interactions energy: -354.757 where: short stacking energy: -123.886 Base-Backbone interact. energy: 0.221 local terms energy: -130.013743 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -384.431464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.431464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.638948 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -120.235 Base-Backbone interact. energy: 0.029 local terms energy: -131.231072 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -371.965335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077738 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -101.424 Base-Backbone interact. energy: -0.564 local terms energy: -133.764783 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -362.901708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.210133 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.958 local terms energy: -119.718734 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 4.308 (S_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: 330 Temperature: 1.200000 Total energy: -342.364874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.364874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230492 (E_RNA) where: Base-Base interactions energy: -214.037 where: short stacking energy: -96.028 Base-Backbone interact. energy: 1.407 local terms energy: -131.600137 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 1.866 (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: 330 Temperature: 1.250000 Total energy: -329.424812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.424812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.913856 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -100.745 Base-Backbone interact. energy: -3.445 local terms energy: -103.350269 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 2.489 (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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -326.083127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.308256 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -90.575 Base-Backbone interact. energy: 0.180 local terms energy: -103.933195 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 2.225 (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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -294.029144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.749620 (E_RNA) where: Base-Base interactions energy: -207.902 where: short stacking energy: -92.199 Base-Backbone interact. energy: -1.176 local terms energy: -92.671619 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 7.720 (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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -488.528654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.528654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794297 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -137.337 Base-Backbone interact. energy: 1.048 local terms energy: -150.920048 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -483.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.010055 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -123.888 Base-Backbone interact. energy: 0.019 local terms energy: -150.585184 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -449.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.921954 (E_RNA) where: Base-Base interactions energy: -317.882 where: short stacking energy: -124.359 Base-Backbone interact. energy: 1.499 local terms energy: -136.538534 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -403.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.576989 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.478 local terms energy: -130.421285 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -362.757849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.757849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562952 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -99.027 Base-Backbone interact. energy: -1.077 local terms energy: -125.413279 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 2.805 (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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -363.964990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.964990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.931159 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.509 local terms energy: -121.951476 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -359.746680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441581 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -97.194 Base-Backbone interact. energy: -1.586 local terms energy: -114.498763 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 5.695 (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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -312.394375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.394375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.193679 (E_RNA) where: Base-Base interactions energy: -210.494 where: short stacking energy: -89.737 Base-Backbone interact. energy: 0.803 local terms energy: -106.503334 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -333.200601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258625 (E_RNA) where: Base-Base interactions energy: -226.739 where: short stacking energy: -91.321 Base-Backbone interact. energy: -1.637 local terms energy: -113.883541 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -21.513 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -278.274225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.274225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909262 (E_RNA) where: Base-Base interactions energy: -182.254 where: short stacking energy: -72.938 Base-Backbone interact. energy: 3.217 local terms energy: -103.871655 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -487.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367717 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -140.043 Base-Backbone interact. energy: 2.074 local terms energy: -146.528024 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -481.818801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.818801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.153016 (E_RNA) where: Base-Base interactions energy: -339.822 where: short stacking energy: -138.716 Base-Backbone interact. energy: 1.397 local terms energy: -145.727826 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -452.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.604152 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -129.519 Base-Backbone interact. energy: 1.655 local terms energy: -124.623519 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 2.590 (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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -372.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.861234 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -95.725 Base-Backbone interact. energy: 1.084 local terms energy: -139.641893 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 1.893 (S_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: 332 Temperature: 1.100000 Total energy: -378.017583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.017583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.438888 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.569 local terms energy: -136.925076 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -342.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.945819 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.779 local terms energy: -124.330888 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -364.135494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.135494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647862 (E_RNA) where: Base-Base interactions energy: -248.198 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.290 local terms energy: -123.159985 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 7.512 (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: 332 Temperature: 1.250000 Total energy: -320.241457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.241457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.531563 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -91.348 Base-Backbone interact. energy: -1.100 local terms energy: -118.531506 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -339.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.051474 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.882 local terms energy: -129.926037 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -291.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.791498 (E_RNA) where: Base-Base interactions energy: -191.571 where: short stacking energy: -77.904 Base-Backbone interact. energy: 0.550 local terms energy: -104.770659 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -479.106638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.394002 (E_RNA) where: Base-Base interactions energy: -332.797 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.752 local terms energy: -148.845123 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 3.287 (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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -485.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743387 (E_RNA) where: Base-Base interactions energy: -354.602 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.351 local terms energy: -132.790083 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 1.994 (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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -422.518115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.518115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.203596 (E_RNA) where: Base-Base interactions energy: -283.093 where: short stacking energy: -122.795 Base-Backbone interact. energy: -1.145 local terms energy: -140.965763 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -375.484892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.484892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.634542 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -103.822 Base-Backbone interact. energy: 0.915 local terms energy: -130.847534 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -362.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114816 (E_RNA) where: Base-Base interactions energy: -226.273 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.199 local terms energy: -144.643302 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -28.946 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -338.433295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.433295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854838 (E_RNA) where: Base-Base interactions energy: -223.993 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.492 local terms energy: -122.370100 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 8.422 (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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -328.447232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.606830 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -92.764 Base-Backbone interact. energy: 0.438 local terms energy: -125.670122 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -314.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368497 (E_RNA) where: Base-Base interactions energy: -211.129 where: short stacking energy: -96.831 Base-Backbone interact. energy: -1.376 local terms energy: -105.863174 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -308.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.696304 (E_RNA) where: Base-Base interactions energy: -201.107 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.620 local terms energy: -108.969406 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -295.593223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838567 (E_RNA) where: Base-Base interactions energy: -190.195 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.711 local terms energy: -110.932516 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -493.205859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.205859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355401 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.396 local terms energy: -145.961446 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -462.949425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.949425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483576 (E_RNA) where: Base-Base interactions energy: -315.119 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.716 local terms energy: -150.649066 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -439.389492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.772615 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -124.108 Base-Backbone interact. energy: 0.417 local terms energy: -133.406416 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 3.383 (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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -381.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.274688 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -117.217 Base-Backbone interact. energy: 0.494 local terms energy: -138.328116 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 6.481 (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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -396.885415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546285 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -124.819 Base-Backbone interact. energy: -1.246 local terms energy: -141.167510 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 2.661 (S_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: 334 Temperature: 1.150000 Total energy: -359.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197008 (E_RNA) where: Base-Base interactions energy: -237.891 where: short stacking energy: -98.712 Base-Backbone interact. energy: 0.405 local terms energy: -123.711001 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 1.953 (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: 334 Temperature: 1.200000 Total energy: -334.357751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.357751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.931726 (E_RNA) where: Base-Base interactions energy: -211.295 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.404 local terms energy: -129.232849 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -342.945074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.945074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831245 (E_RNA) where: Base-Base interactions energy: -229.946 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.228 local terms energy: -116.657098 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -299.933694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.933694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.562176 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -82.295 Base-Backbone interact. energy: -1.163 local terms energy: -116.165047 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -306.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.137508 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -85.556 Base-Backbone interact. energy: 0.071 local terms energy: -99.703294 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.760 (S_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: 335 Temperature: 0.900000 Total energy: -504.529111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.529111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366433 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -126.394 Base-Backbone interact. energy: 0.725 local terms energy: -146.736618 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -455.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.703464 (E_RNA) where: Base-Base interactions energy: -325.052 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.211 local terms energy: -133.440248 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -453.477757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.477757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.913511 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.507 local terms energy: -144.774976 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 2.436 (S_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: 335 Temperature: 1.050000 Total energy: -430.799519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.934170 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.505 local terms energy: -132.953276 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -363.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.669794 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.952 local terms energy: -125.121171 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -331.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120999 (E_RNA) where: Base-Base interactions energy: -206.135 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.464 local terms energy: -131.521750 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -343.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.052230 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -93.531 Base-Backbone interact. energy: 0.834 local terms energy: -96.976672 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -332.293250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570920 (E_RNA) where: Base-Base interactions energy: -225.305 where: short stacking energy: -87.684 Base-Backbone interact. energy: 0.625 local terms energy: -112.890730 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -332.719027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.719027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.716284 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.710 local terms energy: -118.086051 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -337.038936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483009 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -93.783 Base-Backbone interact. energy: 0.475 local terms energy: -108.928259 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -481.385755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068533 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.568 local terms energy: -144.797676 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.683 (S_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: -451.222528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.222528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183567 (E_RNA) where: Base-Base interactions energy: -323.172 where: short stacking energy: -116.630 Base-Backbone interact. energy: -2.170 local terms energy: -129.842332 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 3.961 (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: 336 Temperature: 1.000000 Total energy: -451.796528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.796528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.144931 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -122.425 Base-Backbone interact. energy: -1.380 local terms energy: -143.330635 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -438.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.052829 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -123.828 Base-Backbone interact. energy: 3.977 local terms energy: -133.805484 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -356.062257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.062257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.416141 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -105.151 Base-Backbone interact. energy: 0.297 local terms energy: -128.875422 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -351.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.475293 (E_RNA) where: Base-Base interactions energy: -212.347 where: short stacking energy: -105.661 Base-Backbone interact. energy: -2.532 local terms energy: -144.595674 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.022 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -352.946277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267034 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.154 local terms energy: -135.561466 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -324.609280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.609280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.437529 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -82.151 Base-Backbone interact. energy: -1.385 local terms energy: -124.407060 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -297.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982812 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -77.043 Base-Backbone interact. energy: 4.635 local terms energy: -109.058712 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -313.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847194 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -91.720 Base-Backbone interact. energy: -0.569 local terms energy: -102.358542 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -498.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.400409 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.910 local terms energy: -151.224204 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.482 (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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -456.403602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.403602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.706454 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -121.878 Base-Backbone interact. energy: -1.383 local terms energy: -147.517904 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -440.347222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.730157 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -136.766 Base-Backbone interact. energy: -1.584 local terms energy: -122.212817 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -428.850415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.850415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.315107 (E_RNA) where: Base-Base interactions energy: -299.678 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.787 local terms energy: -128.850159 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -367.424914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478533 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -115.533 Base-Backbone interact. energy: -2.655 local terms energy: -121.300980 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -375.116612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.116612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.520161 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.399 local terms energy: -133.502468 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -344.371844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.371844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.190960 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -112.721 Base-Backbone interact. energy: 1.061 local terms energy: -118.130849 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 5.819 (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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -327.457687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.929288 (E_RNA) where: Base-Base interactions energy: -218.304 where: short stacking energy: -92.381 Base-Backbone interact. energy: -1.540 local terms energy: -114.084883 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 6.472 (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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -325.317889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611236 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.451 local terms energy: -126.489283 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -289.828648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.828648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.913286 (E_RNA) where: Base-Base interactions energy: -203.142 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.687 local terms energy: -92.083657 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -464.464884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.464884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.765621 (E_RNA) where: Base-Base interactions energy: -310.709 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.168 local terms energy: -153.888566 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -481.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839145 (E_RNA) where: Base-Base interactions energy: -352.071 where: short stacking energy: -129.527 Base-Backbone interact. energy: 1.191 local terms energy: -132.958780 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -453.907631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.515433 (E_RNA) where: Base-Base interactions energy: -320.061 where: short stacking energy: -131.966 Base-Backbone interact. energy: -1.925 local terms energy: -134.529081 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -424.516701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.484797 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -128.989 Base-Backbone interact. energy: 0.241 local terms energy: -128.746180 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 2.968 (S_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: 338 Temperature: 1.100000 Total energy: -365.658716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.048993 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -101.638 Base-Backbone interact. energy: 0.536 local terms energy: -121.125004 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -339.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211662 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -93.555 Base-Backbone interact. energy: -1.128 local terms energy: -125.536898 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -342.526217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.689589 (E_RNA) where: Base-Base interactions energy: -225.324 where: short stacking energy: -100.269 Base-Backbone interact. energy: 5.852 local terms energy: -123.217376 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -331.610952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.531070 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -94.683 Base-Backbone interact. energy: -1.516 local terms energy: -121.753124 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -297.855130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.855130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.892691 (E_RNA) where: Base-Base interactions energy: -202.477 where: short stacking energy: -83.663 Base-Backbone interact. energy: -0.529 local terms energy: -100.887231 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -285.343712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.343712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.557652 (E_RNA) where: Base-Base interactions energy: -183.003 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.556 local terms energy: -103.998654 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -457.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349811 (E_RNA) where: Base-Base interactions energy: -307.847 where: short stacking energy: -126.258 Base-Backbone interact. energy: -1.459 local terms energy: -151.043852 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 2.672 (S_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: 339 Temperature: 0.950000 Total energy: -475.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.301425 (E_RNA) where: Base-Base interactions energy: -332.188 where: short stacking energy: -133.511 Base-Backbone interact. energy: 0.381 local terms energy: -145.494563 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 1.989 (S_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: 339 Temperature: 1.000000 Total energy: -462.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.590181 (E_RNA) where: Base-Base interactions energy: -327.016 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.794 local terms energy: -137.779904 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -415.494844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.494844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.961379 (E_RNA) where: Base-Base interactions energy: -283.228 where: short stacking energy: -113.932 Base-Backbone interact. energy: 0.093 local terms energy: -134.826379 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -351.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.477726 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -111.617 Base-Backbone interact. energy: 0.802 local terms energy: -114.333360 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 4.641 (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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -367.839378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.471927 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -103.512 Base-Backbone interact. energy: 5.706 local terms energy: -130.290741 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -331.096771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.286550 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -92.451 Base-Backbone interact. energy: 0.973 local terms energy: -110.367154 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -305.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.573021 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.070 local terms energy: -115.058837 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -310.348135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.348135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.670010 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -76.132 Base-Backbone interact. energy: 0.470 local terms energy: -111.995969 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 2.322 (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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -324.009263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.009263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.716381 (E_RNA) where: Base-Base interactions energy: -223.027 where: short stacking energy: -95.405 Base-Backbone interact. energy: -0.850 local terms energy: -106.839424 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 6.707 (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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -494.331030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511302 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.871 local terms energy: -142.441003 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -473.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.550685 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.992 local terms energy: -151.959787 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -459.384644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.384644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962526 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -125.527 Base-Backbone interact. energy: 0.925 local terms energy: -141.300851 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -404.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.326982 (E_RNA) where: Base-Base interactions energy: -285.745 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.933 local terms energy: -120.649441 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -381.392952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.392952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.997791 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -121.763 Base-Backbone interact. energy: 1.258 local terms energy: -128.805522 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 7.605 (S_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: 340 Temperature: 1.150000 Total energy: -351.594077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.594077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.437636 (E_RNA) where: Base-Base interactions energy: -223.749 where: short stacking energy: -100.604 Base-Backbone interact. energy: -1.079 local terms energy: -132.610049 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -333.844140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.813361 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.334 local terms energy: -113.491427 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 1.969 (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: 340 Temperature: 1.250000 Total energy: -331.035513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.035513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532936 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.565 local terms energy: -107.990458 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -319.741214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.741214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.361043 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.938 local terms energy: -114.591222 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -291.652091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.524584 (E_RNA) where: Base-Base interactions energy: -198.582 where: short stacking energy: -85.873 Base-Backbone interact. energy: -1.296 local terms energy: -99.646392 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 7.872 (S_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: 341 Temperature: 0.900000 Total energy: -496.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952795 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.512 local terms energy: -152.406302 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 2.577 (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: 341 Temperature: 0.950000 Total energy: -477.016479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.016479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004382 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -131.527 Base-Backbone interact. energy: -1.704 local terms energy: -145.708699 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 2.988 (S_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: 341 Temperature: 1.000000 Total energy: -452.571255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.571255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.480229 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.292 local terms energy: -127.760509 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -421.959385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.959385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.084208 (E_RNA) where: Base-Base interactions energy: -296.079 where: short stacking energy: -103.938 Base-Backbone interact. energy: -2.287 local terms energy: -124.718066 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -378.538922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.538922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.671377 (E_RNA) where: Base-Base interactions energy: -254.167 where: short stacking energy: -102.920 Base-Backbone interact. energy: 1.244 local terms energy: -125.748576 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -397.819111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195669 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -123.650 Base-Backbone interact. energy: -1.052 local terms energy: -129.051944 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -337.662787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404628 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -96.355 Base-Backbone interact. energy: -1.184 local terms energy: -119.224867 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -362.390475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.390475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166150 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.390 local terms energy: -127.399616 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -22.577 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -325.208615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783314 (E_RNA) where: Base-Base interactions energy: -222.796 where: short stacking energy: -82.430 Base-Backbone interact. energy: 0.661 local terms energy: -103.648012 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -308.184592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149992 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -67.402 Base-Backbone interact. energy: -1.188 local terms energy: -111.377419 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -473.231819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.231819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.042610 (E_RNA) where: Base-Base interactions energy: -339.699 where: short stacking energy: -129.877 Base-Backbone interact. energy: 1.134 local terms energy: -137.476903 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 2.811 (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: 342 Temperature: 0.950000 Total energy: -483.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.541015 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -139.703 Base-Backbone interact. energy: 1.224 local terms energy: -151.110580 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -435.792720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.792720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707646 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -118.914 Base-Backbone interact. energy: -1.442 local terms energy: -128.191030 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.915 (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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -441.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077193 (E_RNA) where: Base-Base interactions energy: -293.441 where: short stacking energy: -121.229 Base-Backbone interact. energy: -1.919 local terms energy: -146.717219 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -382.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153210 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -118.876 Base-Backbone interact. energy: 2.095 local terms energy: -134.629123 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -363.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433245 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -110.215 Base-Backbone interact. energy: -1.474 local terms energy: -128.801341 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. 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: -338.211445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437343 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -93.918 Base-Backbone interact. energy: 0.920 local terms energy: -129.795106 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -323.608781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.819175 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.115 local terms energy: -120.276792 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -312.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.203425 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -95.133 Base-Backbone interact. energy: 3.719 local terms energy: -93.726521 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -318.217232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.217232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642604 (E_RNA) where: Base-Base interactions energy: -210.151 where: short stacking energy: -87.328 Base-Backbone interact. energy: -1.406 local terms energy: -113.085253 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 6.425 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -488.827074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.739665 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -122.946 Base-Backbone interact. energy: -1.031 local terms energy: -144.305013 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -468.116052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.614719 (E_RNA) where: Base-Base interactions energy: -325.074 where: short stacking energy: -125.871 Base-Backbone interact. energy: 1.005 local terms energy: -145.546593 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -418.243294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.755417 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -114.472 Base-Backbone interact. energy: -1.645 local terms energy: -129.714224 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -415.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.988127 (E_RNA) where: Base-Base interactions energy: -307.146 where: short stacking energy: -126.155 Base-Backbone interact. energy: -0.572 local terms energy: -111.270862 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -385.865577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.537464 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -109.855 Base-Backbone interact. energy: -2.203 local terms energy: -131.084592 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -383.786522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.786522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174670 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -113.341 Base-Backbone interact. energy: -2.255 local terms energy: -131.031619 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 6.388 (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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -336.425794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.644221 (E_RNA) where: Base-Base interactions energy: -206.557 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.993 local terms energy: -130.094682 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -328.896538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.896538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099295 (E_RNA) where: Base-Base interactions energy: -211.196 where: short stacking energy: -82.654 Base-Backbone interact. energy: 4.427 local terms energy: -122.330647 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -314.588728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.982233 (E_RNA) where: Base-Base interactions energy: -201.865 where: short stacking energy: -89.510 Base-Backbone interact. energy: 0.121 local terms energy: -113.237630 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -327.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.846589 (E_RNA) where: Base-Base interactions energy: -206.954 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.732 local terms energy: -126.160435 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 6.478 (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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -499.625049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028450 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -139.096 Base-Backbone interact. energy: 0.026 local terms energy: -147.049547 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -472.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674701 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -140.444 Base-Backbone interact. energy: 2.076 local terms energy: -133.779737 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.877 (S_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: 344 Temperature: 1.000000 Total energy: -438.684545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.684545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.586939 (E_RNA) where: Base-Base interactions energy: -299.704 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.445 local terms energy: -145.437857 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -398.594828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.571843 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -107.599 Base-Backbone interact. energy: -1.564 local terms energy: -129.558014 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -376.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226077 (E_RNA) where: Base-Base interactions energy: -250.205 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.878 local terms energy: -130.143116 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 4.938 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -375.191163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.191163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.891043 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -116.708 Base-Backbone interact. energy: -1.265 local terms energy: -134.731243 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -365.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.787024 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -102.207 Base-Backbone interact. energy: 1.718 local terms energy: -134.793542 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -336.123823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844505 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -93.857 Base-Backbone interact. energy: -1.169 local terms energy: -120.419287 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -313.885030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.885030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.077541 (E_RNA) where: Base-Base interactions energy: -204.909 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.252 local terms energy: -113.916551 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -309.028202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.028202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.045593 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.596 local terms energy: -91.263604 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -493.789139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641642 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -139.190 Base-Backbone interact. energy: 0.418 local terms energy: -151.759622 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -473.663770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032847 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -137.352 Base-Backbone interact. energy: 2.257 local terms energy: -139.926100 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 2.369 (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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -446.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.461897 (E_RNA) where: Base-Base interactions energy: -315.184 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.683 local terms energy: -137.594547 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -396.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.715773 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.599 local terms energy: -132.342624 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -379.058808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181672 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -99.968 Base-Backbone interact. energy: -1.964 local terms energy: -122.536258 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -366.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.715198 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -111.445 Base-Backbone interact. energy: -1.189 local terms energy: -124.793118 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -341.297462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.297462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.831429 (E_RNA) where: Base-Base interactions energy: -215.395 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.690 local terms energy: -132.745831 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -330.770752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.770752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243448 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.639 local terms energy: -124.257908 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -303.080502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.750690 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -79.917 Base-Backbone interact. energy: -0.876 local terms energy: -101.497975 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -292.609294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.609294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.276533 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -83.202 Base-Backbone interact. energy: -1.038 local terms energy: -101.518418 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 4.667 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -501.060329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386507 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -150.605 Base-Backbone interact. energy: 0.674 local terms energy: -148.480812 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -471.324444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.324444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792072 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.163 local terms energy: -149.799131 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -437.110111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.110111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.650868 (E_RNA) where: Base-Base interactions energy: -298.008 where: short stacking energy: -125.858 Base-Backbone interact. energy: 0.597 local terms energy: -146.239430 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 6.541 (S_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: 346 Temperature: 1.050000 Total energy: -392.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996659 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -123.132 Base-Backbone interact. energy: 0.090 local terms energy: -127.401829 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -381.704725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.207060 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -103.863 Base-Backbone interact. energy: -1.389 local terms energy: -132.909750 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -364.503965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381667 (E_RNA) where: Base-Base interactions energy: -250.303 where: short stacking energy: -115.141 Base-Backbone interact. energy: 3.040 local terms energy: -124.118510 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 6.878 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -348.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244397 (E_RNA) where: Base-Base interactions energy: -224.703 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.732 local terms energy: -123.809328 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 1.057 (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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -312.630335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.150739 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -91.908 Base-Backbone interact. energy: -1.894 local terms energy: -117.483414 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 4.520 (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: 346 Temperature: 1.300000 Total energy: -294.236188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.795750 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.348 local terms energy: -110.818204 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 3.560 (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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -286.939944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.939944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624534 (E_RNA) where: Base-Base interactions energy: -194.404 where: short stacking energy: -82.911 Base-Backbone interact. energy: 1.981 local terms energy: -98.200842 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 3.685 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -493.748637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.748637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858477 (E_RNA) where: Base-Base interactions energy: -342.613 where: short stacking energy: -147.867 Base-Backbone interact. energy: 2.093 local terms energy: -155.338658 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.110 (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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -473.353989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564601 (E_RNA) where: Base-Base interactions energy: -337.118 where: short stacking energy: -133.153 Base-Backbone interact. energy: -1.434 local terms energy: -137.012612 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -432.730718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.730718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.213284 (E_RNA) where: Base-Base interactions energy: -296.115 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.640 local terms energy: -142.458231 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 6.483 (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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -406.403569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.017372 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -124.494 Base-Backbone interact. energy: -1.063 local terms energy: -139.897534 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -354.670865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838061 (E_RNA) where: Base-Base interactions energy: -233.871 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.737 local terms energy: -123.229818 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -380.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298288 (E_RNA) where: Base-Base interactions energy: -244.476 where: short stacking energy: -114.439 Base-Backbone interact. energy: -1.249 local terms energy: -139.573550 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 4.375 (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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -351.260589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.189185 (E_RNA) where: Base-Base interactions energy: -245.858 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.465 local terms energy: -107.865786 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -327.485887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011626 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.998 local terms energy: -109.887750 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -333.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.479489 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -88.342 Base-Backbone interact. energy: 0.111 local terms energy: -110.287052 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 4.429 (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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -324.590274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.835846 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -83.008 Base-Backbone interact. energy: 1.599 local terms energy: -105.397665 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -490.843370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.076745 (E_RNA) where: Base-Base interactions energy: -350.598 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.493 local terms energy: -141.985612 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 2.233 (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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -471.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792040 (E_RNA) where: Base-Base interactions energy: -334.573 where: short stacking energy: -120.828 Base-Backbone interact. energy: 4.089 local terms energy: -143.307975 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -428.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.152599 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -124.994 Base-Backbone interact. energy: -1.137 local terms energy: -133.099709 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 5.621 (S_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: 348 Temperature: 1.050000 Total energy: -399.415488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.963076 (E_RNA) where: Base-Base interactions energy: -268.958 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.593 local terms energy: -132.412177 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -374.101828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684991 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -112.939 Base-Backbone interact. energy: 1.097 local terms energy: -132.057866 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 5.583 (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: 348 Temperature: 1.150000 Total energy: -345.755383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.755383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276362 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -95.649 Base-Backbone interact. energy: -0.653 local terms energy: -124.015350 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 2.521 (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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -331.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886114 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.111 local terms energy: -110.484110 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -307.317459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.317459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.663740 (E_RNA) where: Base-Base interactions energy: -194.163 where: short stacking energy: -75.221 Base-Backbone interact. energy: -1.232 local terms energy: -116.268573 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -311.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.017196 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -85.642 Base-Backbone interact. energy: -1.057 local terms energy: -100.048645 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 5.668 (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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -293.060397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.060397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.902711 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.316 local terms energy: -107.919048 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -19.933 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -495.863698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360712 (E_RNA) where: Base-Base interactions energy: -341.021 where: short stacking energy: -143.798 Base-Backbone interact. energy: 0.810 local terms energy: -158.149112 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -476.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656568 (E_RNA) where: Base-Base interactions energy: -337.428 where: short stacking energy: -119.610 Base-Backbone interact. energy: 1.756 local terms energy: -142.984625 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 2.502 (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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -422.264712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.264712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.083792 (E_RNA) where: Base-Base interactions energy: -291.358 where: short stacking energy: -121.917 Base-Backbone interact. energy: -1.833 local terms energy: -129.892864 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -393.518491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.518491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.829322 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.366 local terms energy: -130.815800 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -24.891 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -381.917309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.917309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224781 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -127.259 Base-Backbone interact. energy: -1.716 local terms energy: -136.037182 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -334.422030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.422030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206600 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -87.752 Base-Backbone interact. energy: -0.592 local terms energy: -112.178159 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -361.716684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.716684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264830 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -96.609 Base-Backbone interact. energy: -1.405 local terms energy: -136.556045 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -317.048509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.048509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045993 (E_RNA) where: Base-Base interactions energy: -204.008 where: short stacking energy: -95.393 Base-Backbone interact. energy: -1.846 local terms energy: -115.192103 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -307.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.249416 (E_RNA) where: Base-Base interactions energy: -198.252 where: short stacking energy: -69.644 Base-Backbone interact. energy: -0.730 local terms energy: -113.267700 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -291.022978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.022978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.990921 (E_RNA) where: Base-Base interactions energy: -174.441 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.650 local terms energy: -120.899781 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -497.394013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.809235 (E_RNA) where: Base-Base interactions energy: -344.851 where: short stacking energy: -140.354 Base-Backbone interact. energy: 0.129 local terms energy: -155.086812 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -490.016107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130965 (E_RNA) where: Base-Base interactions energy: -347.160 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.463 local terms energy: -144.507177 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -435.267202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.980951 (E_RNA) where: Base-Base interactions energy: -299.971 where: short stacking energy: -120.832 Base-Backbone interact. energy: 0.101 local terms energy: -136.110781 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -394.227803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.227803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.235187 (E_RNA) where: Base-Base interactions energy: -275.659 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.727 local terms energy: -122.849252 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -379.706411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.706411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.902254 (E_RNA) where: Base-Base interactions energy: -258.901 where: short stacking energy: -111.623 Base-Backbone interact. energy: -1.579 local terms energy: -128.422424 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -23.062 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -353.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587999 (E_RNA) where: Base-Base interactions energy: -242.292 where: short stacking energy: -98.679 Base-Backbone interact. energy: 0.142 local terms energy: -112.437330 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -359.120229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.120229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.420243 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -103.403 Base-Backbone interact. energy: -1.499 local terms energy: -127.506391 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -358.953556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.556987 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.181 local terms energy: -120.562746 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -322.732267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277194 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.223 local terms energy: -108.552134 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -307.975471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.487703 (E_RNA) where: Base-Base interactions energy: -193.161 where: short stacking energy: -72.780 Base-Backbone interact. energy: 1.297 local terms energy: -123.623926 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 7.512 (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: 351 Temperature: 0.900000 Total energy: -508.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155924 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -141.267 Base-Backbone interact. energy: 0.932 local terms energy: -153.612550 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -484.240392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.929840 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -143.637 Base-Backbone interact. energy: 3.085 local terms energy: -142.907265 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 2.689 (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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -437.064083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.064083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.489128 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -121.069 Base-Backbone interact. energy: -1.054 local terms energy: -131.930285 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -420.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959874 (E_RNA) where: Base-Base interactions energy: -277.678 where: short stacking energy: -131.422 Base-Backbone interact. energy: -1.484 local terms energy: -145.797581 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -366.578330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.578330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.630729 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.710 local terms energy: -133.825093 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -31.250 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -369.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.138979 (E_RNA) where: Base-Base interactions energy: -250.453 where: short stacking energy: -117.008 Base-Backbone interact. energy: 1.087 local terms energy: -123.772385 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -335.443089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.443089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.707935 (E_RNA) where: Base-Base interactions energy: -222.562 where: short stacking energy: -98.871 Base-Backbone interact. energy: -1.873 local terms energy: -116.273404 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -336.295448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529640 (E_RNA) where: Base-Base interactions energy: -215.208 where: short stacking energy: -88.339 Base-Backbone interact. energy: -1.058 local terms energy: -122.262890 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 2.234 (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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -306.559627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.559627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.907957 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -87.726 Base-Backbone interact. energy: -1.223 local terms energy: -101.582581 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -285.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.171649 (E_RNA) where: Base-Base interactions energy: -185.938 where: short stacking energy: -62.771 Base-Backbone interact. energy: -1.798 local terms energy: -99.435408 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -501.005244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890631 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -138.609 Base-Backbone interact. energy: 1.005 local terms energy: -147.019162 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 1.885 (S_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: -478.044053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.071007 (E_RNA) where: Base-Base interactions energy: -328.201 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.179 local terms energy: -151.690532 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 2.027 (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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -439.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.733783 (E_RNA) where: Base-Base interactions energy: -300.321 where: short stacking energy: -132.112 Base-Backbone interact. energy: -1.249 local terms energy: -141.163761 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.584 (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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -413.407176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.407176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.379970 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.865 local terms energy: -139.715331 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 2.973 (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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -402.837595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.837595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.711555 (E_RNA) where: Base-Base interactions energy: -270.913 where: short stacking energy: -126.577 Base-Backbone interact. energy: 3.996 local terms energy: -141.794541 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 5.874 (S_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: 352 Temperature: 1.150000 Total energy: -354.094644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.568076 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.053 local terms energy: -106.161584 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.123 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -353.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.544634 (E_RNA) where: Base-Base interactions energy: -241.545 where: short stacking energy: -99.817 Base-Backbone interact. energy: -1.439 local terms energy: -112.560035 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -312.690057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.690057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727821 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -94.316 Base-Backbone interact. energy: -1.353 local terms energy: -114.936462 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 8.038 (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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -320.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.036723 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.977 local terms energy: -100.257478 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -297.302567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.302567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487101 (E_RNA) where: Base-Base interactions energy: -189.937 where: short stacking energy: -82.807 Base-Backbone interact. energy: -1.024 local terms energy: -112.526207 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -499.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104966 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -142.995 Base-Backbone interact. energy: -1.256 local terms energy: -156.859041 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -465.882045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.882045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427207 (E_RNA) where: Base-Base interactions energy: -326.876 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.980 local terms energy: -141.571220 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 3.545 (S_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: 353 Temperature: 1.000000 Total energy: -425.467153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.467153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800673 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -118.056 Base-Backbone interact. energy: -1.927 local terms energy: -134.524085 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 5.334 (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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -400.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246200 (E_RNA) where: Base-Base interactions energy: -270.962 where: short stacking energy: -133.930 Base-Backbone interact. energy: 2.629 local terms energy: -134.913132 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -368.354967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.354967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824513 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.614 local terms energy: -125.686785 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 2.470 (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: 353 Temperature: 1.150000 Total energy: -341.212629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.212629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.875063 (E_RNA) where: Base-Base interactions energy: -219.687 where: short stacking energy: -101.686 Base-Backbone interact. energy: 1.779 local terms energy: -127.966645 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 4.662 (S_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: 353 Temperature: 1.200000 Total energy: -348.257506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065236 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.948 local terms energy: -111.515181 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -328.168220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.168220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.468372 (E_RNA) where: Base-Base interactions energy: -201.037 where: short stacking energy: -90.974 Base-Backbone interact. energy: -2.311 local terms energy: -126.119488 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -304.591168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859403 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.883 local terms energy: -109.443991 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 5.268 (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: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -297.999853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.999853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.156863 (E_RNA) where: Base-Base interactions energy: -181.945 where: short stacking energy: -66.939 Base-Backbone interact. energy: -1.318 local terms energy: -115.893851 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -502.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.966565 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -141.529 Base-Backbone interact. energy: 2.268 local terms energy: -144.102737 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.109 (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: 354 Temperature: 0.950000 Total energy: -473.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576041 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.141 local terms energy: -137.973918 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -420.952194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.940265 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -120.649 Base-Backbone interact. energy: -1.746 local terms energy: -136.919493 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 2.988 (S_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: -426.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.290250 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.421 local terms energy: -121.678135 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -383.217033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.831799 (E_RNA) where: Base-Base interactions energy: -248.246 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.101 local terms energy: -135.484018 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -354.554664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.573866 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.735 local terms energy: -123.916739 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 4.019 (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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -365.553723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.553723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.478752 (E_RNA) where: Base-Base interactions energy: -247.805 where: short stacking energy: -107.598 Base-Backbone interact. energy: -1.608 local terms energy: -119.065626 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 2.925 (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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -334.003126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662947 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -94.235 Base-Backbone interact. energy: 0.203 local terms energy: -119.188560 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 2.660 (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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -325.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.130080 (E_RNA) where: Base-Base interactions energy: -222.346 where: short stacking energy: -98.123 Base-Backbone interact. energy: -1.345 local terms energy: -102.439286 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -290.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.999687 (E_RNA) where: Base-Base interactions energy: -190.526 where: short stacking energy: -83.094 Base-Backbone interact. energy: -1.431 local terms energy: -101.042027 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 2.948 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -506.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.003814 (E_RNA) where: Base-Base interactions energy: -359.101 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.495 local terms energy: -149.407380 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -479.326419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.326419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.369286 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -125.638 Base-Backbone interact. energy: -1.500 local terms energy: -148.181451 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -417.910348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.910348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.478219 (E_RNA) where: Base-Base interactions energy: -273.725 where: short stacking energy: -127.840 Base-Backbone interact. energy: -1.504 local terms energy: -144.249247 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 1.568 (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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -370.607570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.607570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.986974 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -117.808 Base-Backbone interact. energy: 7.066 local terms energy: -135.973414 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -430.125974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.125974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808953 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.252 local terms energy: -135.547030 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -370.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.031744 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.905 local terms energy: -127.329910 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -375.966414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.966414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168569 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -110.302 Base-Backbone interact. energy: 1.120 local terms energy: -128.701522 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -341.649125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.649125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.372700 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.403 local terms energy: -116.958845 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -326.546061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358673 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -91.309 Base-Backbone interact. energy: -1.199 local terms energy: -116.903879 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 6.813 (S_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: 355 Temperature: 1.350000 Total energy: -280.979872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.979872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.410170 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -79.043 Base-Backbone interact. energy: -1.430 local terms energy: -106.318426 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -21.227 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -497.414038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.414038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466324 (E_RNA) where: Base-Base interactions energy: -362.971 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.597 local terms energy: -136.898461 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 3.052 (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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -473.005719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.222499 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -130.648 Base-Backbone interact. energy: 0.936 local terms energy: -139.547418 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 2.217 (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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -434.075952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.075952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.616196 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -122.802 Base-Backbone interact. energy: -1.679 local terms energy: -149.495295 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -377.658952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.994956 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -116.589 Base-Backbone interact. energy: 1.899 local terms energy: -132.670885 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -398.916447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.916447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.766999 (E_RNA) where: Base-Base interactions energy: -272.269 where: short stacking energy: -116.313 Base-Backbone interact. energy: 1.727 local terms energy: -129.225008 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -369.775429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.775429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331421 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.877 local terms energy: -134.728767 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -348.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.057216 (E_RNA) where: Base-Base interactions energy: -240.171 where: short stacking energy: -95.633 Base-Backbone interact. energy: -0.712 local terms energy: -114.173728 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 6.362 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -356.695525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.695525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.245811 (E_RNA) where: Base-Base interactions energy: -237.811 where: short stacking energy: -88.281 Base-Backbone interact. energy: 5.027 local terms energy: -124.462000 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -314.217662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.217662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.459326 (E_RNA) where: Base-Base interactions energy: -202.100 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.490 local terms energy: -119.869404 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 8.242 (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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -312.854921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.854921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.527061 (E_RNA) where: Base-Base interactions energy: -205.852 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.416 local terms energy: -112.259050 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 5.672 (S_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: 357 Temperature: 0.900000 Total energy: -502.876336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.876336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049785 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.164 local terms energy: -145.451046 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -450.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943492 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -126.026 Base-Backbone interact. energy: -1.293 local terms energy: -150.444853 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -472.887062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.887062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.953422 (E_RNA) where: Base-Base interactions energy: -335.269 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.213 local terms energy: -140.471392 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 3.066 (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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -413.358432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.358432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.466943 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.795 local terms energy: -136.732192 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -376.254673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.254673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.664524 (E_RNA) where: Base-Base interactions energy: -244.609 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.181 local terms energy: -132.875022 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -365.984133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.984133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139552 (E_RNA) where: Base-Base interactions energy: -239.203 where: short stacking energy: -87.442 Base-Backbone interact. energy: 0.427 local terms energy: -128.363628 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -338.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.953245 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.922 local terms energy: -110.994578 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 7.684 (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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -342.477190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.477190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576086 (E_RNA) where: Base-Base interactions energy: -213.331 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.821 local terms energy: -130.423350 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -304.267626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.145510 (E_RNA) where: Base-Base interactions energy: -197.013 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.117 local terms energy: -114.015660 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -324.593279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.593279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.789700 (E_RNA) where: Base-Base interactions energy: -230.545 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.490 local terms energy: -102.754484 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -19.989 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -493.576839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.576839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511874 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.814 local terms energy: -158.266197 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.935 (S_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: 358 Temperature: 0.950000 Total energy: -434.489492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.489492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.108676 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -121.316 Base-Backbone interact. energy: 1.525 local terms energy: -140.967494 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 5.619 (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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -463.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882188 (E_RNA) where: Base-Base interactions energy: -324.752 where: short stacking energy: -115.751 Base-Backbone interact. energy: 0.315 local terms energy: -141.445436 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -418.565177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.565177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926797 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.278 local terms energy: -144.765937 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 8.362 (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: 358 Temperature: 1.100000 Total energy: -375.140369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184423 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -117.042 Base-Backbone interact. energy: 0.326 local terms energy: -134.106121 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 1.044 (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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -374.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057534 (E_RNA) where: Base-Base interactions energy: -252.559 where: short stacking energy: -107.447 Base-Backbone interact. energy: -2.280 local terms energy: -127.217997 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. 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: -339.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.503019 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -90.438 Base-Backbone interact. energy: 0.488 local terms energy: -112.627557 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -338.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822541 (E_RNA) where: Base-Base interactions energy: -204.672 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.935 local terms energy: -134.215524 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -306.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994760 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -93.504 Base-Backbone interact. energy: 1.225 local terms energy: -98.598920 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 6.199 (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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -301.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.089937 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.400 local terms energy: -106.467817 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -16.161 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -494.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032510 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.919 local terms energy: -144.882644 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -482.352866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162927 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.402 local terms energy: -147.945773 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -431.303020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.303020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777659 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.634 local terms energy: -152.451302 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 5.475 (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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -424.293841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.382694 (E_RNA) where: Base-Base interactions energy: -304.137 where: short stacking energy: -119.840 Base-Backbone interact. energy: 1.591 local terms energy: -128.837114 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -374.782810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.765605 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.661 local terms energy: -129.578985 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 1.983 (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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -352.836371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.784615 (E_RNA) where: Base-Base interactions energy: -221.217 where: short stacking energy: -81.087 Base-Backbone interact. energy: 0.823 local terms energy: -133.390932 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -353.448585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086278 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.433 local terms energy: -118.873644 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -326.345679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.116655 (E_RNA) where: Base-Base interactions energy: -231.030 where: short stacking energy: -88.573 Base-Backbone interact. energy: -1.254 local terms energy: -96.832506 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -330.925094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.925094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.465150 (E_RNA) where: Base-Base interactions energy: -219.162 where: short stacking energy: -97.245 Base-Backbone interact. energy: 1.861 local terms energy: -118.163347 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -293.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.073944 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -81.669 Base-Backbone interact. energy: 1.840 local terms energy: -105.670019 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 2.721 (S_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: 360 Temperature: 0.900000 Total energy: -489.740703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.740703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019156 (E_RNA) where: Base-Base interactions energy: -347.356 where: short stacking energy: -135.874 Base-Backbone interact. energy: -1.161 local terms energy: -143.502010 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -474.299774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062155 (E_RNA) where: Base-Base interactions energy: -331.970 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.978 local terms energy: -144.113398 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 2.762 (S_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: -444.596045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.190896 (E_RNA) where: Base-Base interactions energy: -307.454 where: short stacking energy: -120.788 Base-Backbone interact. energy: -1.023 local terms energy: -142.714456 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -376.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.797009 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -110.752 Base-Backbone interact. energy: 3.106 local terms energy: -131.010335 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 5.248 (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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -389.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021584 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.782 local terms energy: -127.616946 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 4.421 (S_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: -353.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.542783 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.914 local terms energy: -120.205467 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -348.554503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.554503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170210 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -106.057 Base-Backbone interact. energy: 4.019 local terms energy: -119.110391 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -303.670576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.670576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.135454 (E_RNA) where: Base-Base interactions energy: -207.476 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.160 local terms energy: -101.499463 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -301.061915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.061915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.581685 (E_RNA) where: Base-Base interactions energy: -206.507 where: short stacking energy: -82.591 Base-Backbone interact. energy: 3.817 local terms energy: -102.891925 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -312.869875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.869875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.197236 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -84.546 Base-Backbone interact. energy: -1.065 local terms energy: -106.539307 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -475.432064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.432064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492752 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.719 local terms energy: -147.263147 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 2.061 (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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -472.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.654934 (E_RNA) where: Base-Base interactions energy: -337.756 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.628 local terms energy: -137.270953 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -450.655630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.655630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.342088 (E_RNA) where: Base-Base interactions energy: -307.171 where: short stacking energy: -120.765 Base-Backbone interact. energy: -1.186 local terms energy: -148.985669 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 6.686 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -403.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.330023 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -115.719 Base-Backbone interact. energy: 0.490 local terms energy: -144.305654 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -385.781659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.781659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783995 (E_RNA) where: Base-Base interactions energy: -259.449 where: short stacking energy: -99.565 Base-Backbone interact. energy: -2.419 local terms energy: -127.915603 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -367.357979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.850346 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -91.425 Base-Backbone interact. energy: -1.164 local terms energy: -131.471425 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -348.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.859657 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.978 local terms energy: -114.105462 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -311.606391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.415094 (E_RNA) where: Base-Base interactions energy: -212.081 where: short stacking energy: -101.913 Base-Backbone interact. energy: 0.815 local terms energy: -106.148724 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 5.809 (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: 361 Temperature: 1.300000 Total energy: -323.646658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.646658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.823142 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.571 local terms energy: -122.411416 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -302.592617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.946856 (E_RNA) where: Base-Base interactions energy: -187.534 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.302 local terms energy: -121.110775 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 6.354 (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: 362 Temperature: 0.900000 Total energy: -489.819436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.041830 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -132.911 Base-Backbone interact. energy: -1.059 local terms energy: -146.138431 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 2.222 (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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -480.764301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866962 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.123 local terms energy: -136.557143 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -438.475372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093645 (E_RNA) where: Base-Base interactions energy: -306.308 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.987 local terms energy: -136.799256 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -418.623413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.623413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588571 (E_RNA) where: Base-Base interactions energy: -286.228 where: short stacking energy: -119.630 Base-Backbone interact. energy: -0.492 local terms energy: -135.868711 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -396.518949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.127051 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -137.072 Base-Backbone interact. energy: 0.211 local terms energy: -131.366199 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 5.608 (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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -358.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197048 (E_RNA) where: Base-Base interactions energy: -246.495 where: short stacking energy: -116.972 Base-Backbone interact. energy: -0.773 local terms energy: -111.929250 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -330.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518106 (E_RNA) where: Base-Base interactions energy: -208.630 where: short stacking energy: -91.814 Base-Backbone interact. energy: -1.794 local terms energy: -123.094102 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 2.881 (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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -352.245993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.245993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.227109 (E_RNA) where: Base-Base interactions energy: -238.985 where: short stacking energy: -98.089 Base-Backbone interact. energy: 0.202 local terms energy: -115.444416 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -320.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.316368 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -90.865 Base-Backbone interact. energy: 2.374 local terms energy: -108.107130 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -313.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.447179 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -80.345 Base-Backbone interact. energy: -1.102 local terms energy: -109.493105 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -482.416259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.935343 (E_RNA) where: Base-Base interactions energy: -333.170 where: short stacking energy: -130.152 Base-Backbone interact. energy: 0.996 local terms energy: -152.762033 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -463.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933951 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.666 local terms energy: -138.805294 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 6.518 (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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -464.066724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.066724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.219328 (E_RNA) where: Base-Base interactions energy: -323.698 where: short stacking energy: -126.490 Base-Backbone interact. energy: 0.047 local terms energy: -143.568237 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -443.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.084825 (E_RNA) where: Base-Base interactions energy: -296.811 where: short stacking energy: -125.332 Base-Backbone interact. energy: -2.177 local terms energy: -150.096649 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -389.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761305 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.082 local terms energy: -133.718741 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -375.851570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.105288 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.005 local terms energy: -126.279252 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -336.333658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.841859 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.068 local terms energy: -119.242806 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 5.508 (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: 363 Temperature: 1.250000 Total energy: -339.249215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710552 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -100.442 Base-Backbone interact. energy: -2.139 local terms energy: -111.603399 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 4.461 (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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -329.860658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.860658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627536 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.971 local terms energy: -115.208498 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -19.980 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -287.750297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.750297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.573741 (E_RNA) where: Base-Base interactions energy: -188.002 where: short stacking energy: -73.167 Base-Backbone interact. energy: -1.076 local terms energy: -99.494873 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.823 (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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -471.973613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.973613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.991349 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -129.789 Base-Backbone interact. energy: -1.680 local terms energy: -150.769919 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -453.153407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.153407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.995313 (E_RNA) where: Base-Base interactions energy: -315.393 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.977 local terms energy: -142.625163 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -466.790365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.321226 (E_RNA) where: Base-Base interactions energy: -325.537 where: short stacking energy: -128.447 Base-Backbone interact. energy: 2.277 local terms energy: -146.061332 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 2.531 (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: 364 Temperature: 1.050000 Total energy: -422.437297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.437297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.258674 (E_RNA) where: Base-Base interactions energy: -298.219 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.094 local terms energy: -128.946302 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 4.821 (S_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: 364 Temperature: 1.100000 Total energy: -377.200546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910718 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.380 local terms energy: -116.480772 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -391.865838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.649621 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -114.813 Base-Backbone interact. energy: 1.933 local terms energy: -133.533381 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 1.784 (S_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: 364 Temperature: 1.200000 Total energy: -343.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.300405 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.800 local terms energy: -122.153107 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -315.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.554312 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -96.399 Base-Backbone interact. energy: 2.018 local terms energy: -120.871099 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -311.335585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.335585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564361 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -100.227 Base-Backbone interact. energy: -1.315 local terms energy: -108.900321 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -19.053 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -318.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152540 (E_RNA) where: Base-Base interactions energy: -210.677 where: short stacking energy: -94.498 Base-Backbone interact. energy: -1.484 local terms energy: -113.991506 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -22.034 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -467.943448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.943448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.647800 (E_RNA) where: Base-Base interactions energy: -330.911 where: short stacking energy: -134.912 Base-Backbone interact. energy: 0.322 local terms energy: -140.059554 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 2.704 (S_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: 365 Temperature: 0.950000 Total energy: -455.834227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.266822 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.946 local terms energy: -130.609454 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 3.433 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -449.310267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.949235 (E_RNA) where: Base-Base interactions energy: -308.970 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.054 local terms energy: -148.925315 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -29.019 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -433.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808445 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -129.280 Base-Backbone interact. energy: -1.379 local terms energy: -144.533818 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 6.634 (S_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: 365 Temperature: 1.100000 Total energy: -385.557360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.773331 (E_RNA) where: Base-Base interactions energy: -255.486 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.528 local terms energy: -133.759163 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -351.541044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.541044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.090830 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -101.600 Base-Backbone interact. energy: -1.284 local terms energy: -113.834839 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -337.900968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.900968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.075604 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.177 local terms energy: -111.419288 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 4.175 (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: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -318.456448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.456448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.084728 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -79.579 Base-Backbone interact. energy: 1.329 local terms energy: -117.049200 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -306.412063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.837410 (E_RNA) where: Base-Base interactions energy: -201.595 where: short stacking energy: -70.478 Base-Backbone interact. energy: 0.712 local terms energy: -108.954351 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -298.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678097 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -82.827 Base-Backbone interact. energy: 1.979 local terms energy: -111.328338 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -481.901471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860622 (E_RNA) where: Base-Base interactions energy: -333.360 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.624 local terms energy: -150.876339 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 2.959 (S_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: 366 Temperature: 0.950000 Total energy: -486.458028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.458028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477717 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -134.325 Base-Backbone interact. energy: 3.786 local terms energy: -152.183067 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -450.311985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.800542 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.649 local terms energy: -139.083466 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -421.699757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.699757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.727932 (E_RNA) where: Base-Base interactions energy: -297.875 where: short stacking energy: -120.003 Base-Backbone interact. energy: 0.794 local terms energy: -130.646931 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -366.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.129179 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.638 local terms energy: -120.309875 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -389.326739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321469 (E_RNA) where: Base-Base interactions energy: -251.993 where: short stacking energy: -115.184 Base-Backbone interact. energy: -1.506 local terms energy: -143.823048 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 7.995 (S_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: 366 Temperature: 1.200000 Total energy: -337.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723197 (E_RNA) where: Base-Base interactions energy: -226.442 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.930 local terms energy: -117.351036 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 7.176 (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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -353.583883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.583883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667166 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.554 local terms energy: -132.856269 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 4.083 (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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -307.216030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.867671 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -73.601 Base-Backbone interact. energy: -1.172 local terms energy: -115.975915 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -290.926868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.926868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697059 (E_RNA) where: Base-Base interactions energy: -189.065 where: short stacking energy: -74.539 Base-Backbone interact. energy: -2.214 local terms energy: -105.418093 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -475.318537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883146 (E_RNA) where: Base-Base interactions energy: -323.136 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.557 local terms energy: -154.189571 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.565 (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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -481.692269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.187921 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -126.384 Base-Backbone interact. energy: 6.276 local terms energy: -147.033695 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 2.496 (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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -438.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.989681 (E_RNA) where: Base-Base interactions energy: -293.713 where: short stacking energy: -119.625 Base-Backbone interact. energy: 1.012 local terms energy: -151.288304 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -433.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.429342 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.762 local terms energy: -138.738793 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. 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: -378.837679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.206947 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.472 local terms energy: -132.573367 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -341.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176870 (E_RNA) where: Base-Base interactions energy: -220.378 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.536 local terms energy: -128.262664 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 7.489 (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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -343.675366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.675366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224689 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -94.973 Base-Backbone interact. energy: 1.929 local terms energy: -128.826510 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -306.434608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.434608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274747 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -87.662 Base-Backbone interact. energy: 1.472 local terms energy: -107.091674 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -297.303414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.230159 (E_RNA) where: Base-Base interactions energy: -192.187 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.194 local terms energy: -114.849091 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -297.393317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.393317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618502 (E_RNA) where: Base-Base interactions energy: -204.458 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.701 local terms energy: -98.459075 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -493.136832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831245 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.530 local terms energy: -136.718288 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -462.224330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.224330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.663986 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.737 local terms energy: -142.567808 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -437.833251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.833251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.765109 (E_RNA) where: Base-Base interactions energy: -293.277 where: short stacking energy: -127.971 Base-Backbone interact. energy: -1.624 local terms energy: -144.865020 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 1.932 (S_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: 368 Temperature: 1.050000 Total energy: -420.366158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.366158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.947978 (E_RNA) where: Base-Base interactions energy: -302.794 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.595 local terms energy: -123.559382 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 6.582 (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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -366.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.032302 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -119.123 Base-Backbone interact. energy: 0.454 local terms energy: -115.477234 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 6.963 (S_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: -374.795595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.719226 (E_RNA) where: Base-Base interactions energy: -246.900 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.912 local terms energy: -127.906558 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -337.479877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750086 (E_RNA) where: Base-Base interactions energy: -217.902 where: short stacking energy: -94.918 Base-Backbone interact. energy: -3.007 local terms energy: -120.840619 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 4.270 (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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -304.588386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.588386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.744093 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -82.839 Base-Backbone interact. energy: 2.654 local terms energy: -101.399394 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -312.261499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.261499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382923 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.509 local terms energy: -111.138229 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -15.683 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -296.562105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.562105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433315 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -82.983 Base-Backbone interact. energy: -1.731 local terms energy: -95.677280 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -501.694196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480700 (E_RNA) where: Base-Base interactions energy: -356.343 where: short stacking energy: -138.658 Base-Backbone interact. energy: -1.047 local terms energy: -148.090313 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 3.787 (S_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: 369 Temperature: 0.950000 Total energy: -462.260559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.260559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331556 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -129.497 Base-Backbone interact. energy: 2.520 local terms energy: -143.024192 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -408.562644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.562644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.278568 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -122.930 Base-Backbone interact. energy: 0.059 local terms energy: -142.474513 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 4.716 (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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -424.183660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.707529 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.941 local terms energy: -141.961901 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -366.914723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.914723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.896648 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.408 local terms energy: -126.538182 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -26.488 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -342.730274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.552995 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.716 local terms energy: -112.516767 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -337.309432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.309432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784372 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -95.063 Base-Backbone interact. energy: 0.280 local terms energy: -105.331666 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 1.475 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -312.696111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.696111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918386 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.430 local terms energy: -112.028273 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -22.233 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -297.292566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.566311 (E_RNA) where: Base-Base interactions energy: -186.484 where: short stacking energy: -78.159 Base-Backbone interact. energy: -2.729 local terms energy: -109.353610 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -318.977978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.649754 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -80.917 Base-Backbone interact. energy: 0.096 local terms energy: -110.831430 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -491.973225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.271401 (E_RNA) where: Base-Base interactions energy: -349.184 where: short stacking energy: -139.085 Base-Backbone interact. energy: 0.181 local terms energy: -144.268051 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -468.790593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.790593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.076316 (E_RNA) where: Base-Base interactions energy: -327.189 where: short stacking energy: -130.111 Base-Backbone interact. energy: 0.035 local terms energy: -145.922802 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 4.286 (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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -421.919659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.919659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.874014 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.135 local terms energy: -121.884996 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 3.954 (S_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: 370 Temperature: 1.050000 Total energy: -407.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.595133 (E_RNA) where: Base-Base interactions energy: -274.348 where: short stacking energy: -124.620 Base-Backbone interact. energy: -1.909 local terms energy: -131.337770 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -383.603564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.603564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343850 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -112.895 Base-Backbone interact. energy: -1.427 local terms energy: -143.243165 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 5.740 (S_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: 370 Temperature: 1.150000 Total energy: -331.336582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.336582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133446 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.820 local terms energy: -119.426507 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -344.159057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047881 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -106.916 Base-Backbone interact. energy: -1.243 local terms energy: -114.444268 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -325.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210629 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -87.285 Base-Backbone interact. energy: -1.772 local terms energy: -115.044248 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -327.305024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243175 (E_RNA) where: Base-Base interactions energy: -220.634 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.665 local terms energy: -112.943658 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -290.996202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.996202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001752 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.710 local terms energy: -101.241175 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -18.942 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: 371 Temperature: 0.900000 Total energy: -492.018426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.018426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.236157 (E_RNA) where: Base-Base interactions energy: -340.728 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.539 local terms energy: -151.968928 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -463.186075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.186075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.086284 (E_RNA) where: Base-Base interactions energy: -326.190 where: short stacking energy: -112.926 Base-Backbone interact. energy: 0.468 local terms energy: -139.363630 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -470.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.023618 (E_RNA) where: Base-Base interactions energy: -334.459 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.476 local terms energy: -139.088334 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 3.694 (S_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: -395.854493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.983083 (E_RNA) where: Base-Base interactions energy: -273.850 where: short stacking energy: -107.780 Base-Backbone interact. energy: 0.152 local terms energy: -126.285936 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -372.568602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.568602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949158 (E_RNA) where: Base-Base interactions energy: -252.558 where: short stacking energy: -115.955 Base-Backbone interact. energy: 0.908 local terms energy: -128.298620 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -374.569305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497782 (E_RNA) where: Base-Base interactions energy: -252.599 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.710 local terms energy: -127.188424 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.290 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -342.157918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.157918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848807 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.699 local terms energy: -122.005118 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -329.731087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.407297 (E_RNA) where: Base-Base interactions energy: -214.202 where: short stacking energy: -100.733 Base-Backbone interact. energy: -1.503 local terms energy: -117.702492 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 3.676 (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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -307.013854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.013854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.445530 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.292 local terms energy: -110.464061 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -290.780644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.780644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.038653 (E_RNA) where: Base-Base interactions energy: -177.687 where: short stacking energy: -75.921 Base-Backbone interact. energy: 1.139 local terms energy: -118.491496 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 4.258 (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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -475.287320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183089 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -122.322 Base-Backbone interact. energy: 0.243 local terms energy: -132.730355 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -447.452981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.452981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040133 (E_RNA) where: Base-Base interactions energy: -323.740 where: short stacking energy: -123.036 Base-Backbone interact. energy: 1.578 local terms energy: -126.878618 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 1.587 (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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -463.277031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.277031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.286738 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -129.994 Base-Backbone interact. energy: 0.484 local terms energy: -132.879114 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -401.494841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.494841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506013 (E_RNA) where: Base-Base interactions energy: -276.227 where: short stacking energy: -133.097 Base-Backbone interact. energy: 0.092 local terms energy: -133.370884 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -405.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.775788 (E_RNA) where: Base-Base interactions energy: -275.946 where: short stacking energy: -114.899 Base-Backbone interact. energy: -1.224 local terms energy: -131.605808 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -359.576882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.576882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.572573 (E_RNA) where: Base-Base interactions energy: -237.431 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.136 local terms energy: -129.005855 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 6.996 (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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -337.307973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.307973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.961174 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -93.075 Base-Backbone interact. energy: 4.537 local terms energy: -123.938400 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 4.653 (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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -339.493085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.556868 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -95.299 Base-Backbone interact. energy: 0.076 local terms energy: -117.925130 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -298.660467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.660467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375921 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -87.252 Base-Backbone interact. energy: 3.232 local terms energy: -88.840555 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -300.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.004983 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -76.283 Base-Backbone interact. energy: 3.267 local terms energy: -110.458488 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -469.717497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.717497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806066 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -127.366 Base-Backbone interact. energy: 1.266 local terms energy: -145.153583 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -471.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.966287 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -133.471 Base-Backbone interact. energy: -1.020 local terms energy: -143.275009 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -431.130967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.130967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.080202 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.109 local terms energy: -135.924750 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.949 (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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -420.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.741364 (E_RNA) where: Base-Base interactions energy: -284.208 where: short stacking energy: -125.187 Base-Backbone interact. energy: 1.190 local terms energy: -137.723595 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -392.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450199 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.239 local terms energy: -132.081231 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -26.309 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -347.046887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.046887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.468141 (E_RNA) where: Base-Base interactions energy: -227.619 where: short stacking energy: -103.203 Base-Backbone interact. energy: -1.587 local terms energy: -119.261951 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 1.421 (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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -337.972107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.972107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.494699 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -108.394 Base-Backbone interact. energy: -1.356 local terms energy: -105.981476 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -305.663613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.663613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518519 (E_RNA) where: Base-Base interactions energy: -206.810 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.883 local terms energy: -107.825113 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -19.089 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -327.794564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.857914 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -101.218 Base-Backbone interact. energy: -1.990 local terms energy: -110.167676 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -320.718378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.103841 (E_RNA) where: Base-Base interactions energy: -224.103 where: short stacking energy: -78.543 Base-Backbone interact. energy: -1.199 local terms energy: -95.801486 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -496.413290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.413290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620010 (E_RNA) where: Base-Base interactions energy: -342.169 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.729 local terms energy: -155.722306 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 2.207 (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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -464.198310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.198310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.104731 (E_RNA) where: Base-Base interactions energy: -327.381 where: short stacking energy: -126.078 Base-Backbone interact. energy: 3.219 local terms energy: -142.943039 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 2.906 (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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -420.406152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.406152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.830853 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -106.227 Base-Backbone interact. energy: 2.143 local terms energy: -126.188273 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -418.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.351360 (E_RNA) where: Base-Base interactions energy: -283.457 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.724 local terms energy: -140.170549 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 6.080 (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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -370.283782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.283782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329555 (E_RNA) where: Base-Base interactions energy: -245.681 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.510 local terms energy: -131.138887 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -349.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357150 (E_RNA) where: Base-Base interactions energy: -236.221 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.685 local terms energy: -120.451166 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 8.228 (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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -358.137662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.352278 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.518 local terms energy: -139.429864 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -311.978062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.978062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.718198 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -83.154 Base-Backbone interact. energy: -1.913 local terms energy: -106.197689 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 4.740 (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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -314.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.166862 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.907 local terms energy: -110.399884 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -309.346322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.346322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508051 (E_RNA) where: Base-Base interactions energy: -213.249 where: short stacking energy: -81.050 Base-Backbone interact. energy: 1.341 local terms energy: -104.600124 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -502.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309144 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -143.589 Base-Backbone interact. energy: 1.147 local terms energy: -154.255832 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -441.919247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.468514 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -120.715 Base-Backbone interact. energy: -2.735 local terms energy: -136.303794 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 7.549 (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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -469.538395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.538395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064616 (E_RNA) where: Base-Base interactions energy: -329.609 where: short stacking energy: -122.016 Base-Backbone interact. energy: 2.044 local terms energy: -145.500115 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 3.526 (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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -412.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.004489 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.622 local terms energy: -134.226448 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -375.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507069 (E_RNA) where: Base-Base interactions energy: -235.376 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.688 local terms energy: -147.442825 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -344.771602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479384 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -119.647 Base-Backbone interact. energy: 0.666 local terms energy: -112.215338 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 5.708 (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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -326.723034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.723034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524906 (E_RNA) where: Base-Base interactions energy: -208.516 where: short stacking energy: -92.274 Base-Backbone interact. energy: 1.259 local terms energy: -122.268335 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -326.502921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068667 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -90.466 Base-Backbone interact. energy: 1.747 local terms energy: -101.135541 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -297.043974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.157823 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -77.707 Base-Backbone interact. energy: -1.036 local terms energy: -118.138503 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -317.008848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.008848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613945 (E_RNA) where: Base-Base interactions energy: -219.136 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.517 local terms energy: -101.961440 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 4.605 (S_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: 376 Temperature: 0.900000 Total energy: -501.307972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971483 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -146.218 Base-Backbone interact. energy: 1.673 local terms energy: -148.920869 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -433.732866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.594287 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -138.525 Base-Backbone interact. energy: -1.711 local terms energy: -136.334203 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -452.777156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.777156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077735 (E_RNA) where: Base-Base interactions energy: -317.552 where: short stacking energy: -119.300 Base-Backbone interact. energy: -1.302 local terms energy: -135.223504 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -464.692926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.510870 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.680 local terms energy: -143.120915 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 2.818 (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: 376 Temperature: 1.100000 Total energy: -354.204920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878182 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -97.852 Base-Backbone interact. energy: -1.315 local terms energy: -122.078042 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 4.673 (S_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: 376 Temperature: 1.150000 Total energy: -359.327973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.327973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.693351 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -89.146 Base-Backbone interact. energy: -1.268 local terms energy: -115.100594 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -329.654935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.654935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.171433 (E_RNA) where: Base-Base interactions energy: -220.797 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.060 local terms energy: -111.314948 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -315.075205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937714 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.431 local terms energy: -116.617476 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -324.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.197508 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -94.444 Base-Backbone interact. energy: -1.259 local terms energy: -112.221838 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -299.060340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.148183 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.482 local terms energy: -95.930790 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -503.417167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662252 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -150.715 Base-Backbone interact. energy: 0.217 local terms energy: -153.855589 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -460.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.099973 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -130.820 Base-Backbone interact. energy: -1.353 local terms energy: -138.304174 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 1.545 (S_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: 377 Temperature: 1.000000 Total energy: -426.996664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.996664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.624570 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.768 local terms energy: -149.703142 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -456.399763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.399763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871629 (E_RNA) where: Base-Base interactions energy: -333.220 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.216 local terms energy: -125.435517 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -357.799581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.799581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.602647 (E_RNA) where: Base-Base interactions energy: -237.242 where: short stacking energy: -91.501 Base-Backbone interact. energy: -2.865 local terms energy: -122.495787 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 4.803 (S_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: 377 Temperature: 1.150000 Total energy: -355.084149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.084149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.537423 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.495 local terms energy: -117.729521 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -332.192566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.464565 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -94.922 Base-Backbone interact. energy: 2.194 local terms energy: -118.620727 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -347.674116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.674116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.218824 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.451 local terms energy: -111.884527 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -28.497 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -304.417098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.296026 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -75.857 Base-Backbone interact. energy: 0.074 local terms energy: -106.673016 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -298.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268533 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.901 local terms energy: -103.662913 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -505.805749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753873 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -148.091 Base-Backbone interact. energy: 0.605 local terms energy: -161.150698 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.948 (S_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: 378 Temperature: 0.950000 Total energy: -442.780390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.780390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.078142 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -109.622 Base-Backbone interact. energy: 0.529 local terms energy: -129.075863 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -463.112914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.118510 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -123.650 Base-Backbone interact. energy: -1.111 local terms energy: -135.525585 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 3.006 (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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -390.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323773 (E_RNA) where: Base-Base interactions energy: -263.484 where: short stacking energy: -105.800 Base-Backbone interact. energy: -1.550 local terms energy: -132.289691 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -372.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111357 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.845 local terms energy: -119.156687 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 5.473 (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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -375.039404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.039404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742289 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.242 local terms energy: -126.205964 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 5.703 (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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -367.276933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.421262 (E_RNA) where: Base-Base interactions energy: -256.824 where: short stacking energy: -111.195 Base-Backbone interact. energy: 4.947 local terms energy: -121.544074 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -326.558853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.558853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.048412 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -90.932 Base-Backbone interact. energy: -1.739 local terms energy: -107.095756 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -14.460 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -308.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894757 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -81.177 Base-Backbone interact. energy: -1.062 local terms energy: -102.870885 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 2.656 (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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -280.693172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.267310 (E_RNA) where: Base-Base interactions energy: -183.313 where: short stacking energy: -68.380 Base-Backbone interact. energy: -1.918 local terms energy: -98.036312 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -499.712727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.463436 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.390 local terms energy: -150.782162 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.751 (S_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: 379 Temperature: 0.950000 Total energy: -489.288766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.288766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.234619 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -138.717 Base-Backbone interact. energy: 1.935 local terms energy: -130.768541 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -432.843057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.843057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.349043 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -121.909 Base-Backbone interact. energy: -1.545 local terms energy: -133.456610 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -402.438193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.438193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.941329 (E_RNA) where: Base-Base interactions energy: -279.243 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.676 local terms energy: -129.022576 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -367.103333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.103333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033798 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.665 local terms energy: -133.734793 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 2.930 (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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -371.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.813704 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -112.401 Base-Backbone interact. energy: 0.444 local terms energy: -132.650920 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 6.863 (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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -343.176890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.030670 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -101.523 Base-Backbone interact. energy: 0.099 local terms energy: -119.704279 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 5.854 (S_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: -324.243598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.240065 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -102.682 Base-Backbone interact. energy: 0.671 local terms energy: -111.777243 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 5.996 (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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -316.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.606352 (E_RNA) where: Base-Base interactions energy: -212.574 where: short stacking energy: -99.522 Base-Backbone interact. energy: -0.466 local terms energy: -107.566386 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -289.631755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.631755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.819779 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -87.174 Base-Backbone interact. energy: -1.868 local terms energy: -108.281762 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -499.933318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672733 (E_RNA) where: Base-Base interactions energy: -352.930 where: short stacking energy: -128.773 Base-Backbone interact. energy: 4.315 local terms energy: -153.057309 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.739 (S_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: 380 Temperature: 0.950000 Total energy: -483.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.099262 (E_RNA) where: Base-Base interactions energy: -335.274 where: short stacking energy: -123.013 Base-Backbone interact. energy: 2.670 local terms energy: -154.494935 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -416.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.111568 (E_RNA) where: Base-Base interactions energy: -283.276 where: short stacking energy: -118.332 Base-Backbone interact. energy: 0.364 local terms energy: -134.199697 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -362.362177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.362177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.942462 (E_RNA) where: Base-Base interactions energy: -238.478 where: short stacking energy: -91.354 Base-Backbone interact. energy: 0.532 local terms energy: -130.996124 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -403.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.351959 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.468 local terms energy: -133.594048 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -25.916 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: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -356.832528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.154596 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.547 local terms energy: -119.675570 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -349.864293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138942 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -93.749 Base-Backbone interact. energy: -1.095 local terms energy: -110.463874 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -330.849273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.849273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.593340 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -105.828 Base-Backbone interact. energy: 0.458 local terms energy: -111.125548 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -332.809472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.180313 (E_RNA) where: Base-Base interactions energy: -207.935 where: short stacking energy: -96.420 Base-Backbone interact. energy: 1.389 local terms energy: -127.635047 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -292.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.554116 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.644 local terms energy: -105.484529 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -492.303031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.303031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.308974 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.696 local terms energy: -142.722665 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -459.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.161057 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -125.332 Base-Backbone interact. energy: 0.275 local terms energy: -145.191369 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 2.601 (S_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: 381 Temperature: 1.000000 Total energy: -411.884785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.884785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.825457 (E_RNA) where: Base-Base interactions energy: -287.697 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.707 local terms energy: -131.421110 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 7.941 (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: 381 Temperature: 1.050000 Total energy: -391.189407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.189407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.161569 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.375 local terms energy: -141.966678 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -29.190 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -359.080981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.080981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725053 (E_RNA) where: Base-Base interactions energy: -243.020 where: short stacking energy: -106.583 Base-Backbone interact. energy: -1.155 local terms energy: -131.550264 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 16.644 (S_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: 381 Temperature: 1.150000 Total energy: -348.970881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.112777 (E_RNA) where: Base-Base interactions energy: -232.584 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.047 local terms energy: -119.481698 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -349.088756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.088756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.868225 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -98.555 Base-Backbone interact. energy: 0.221 local terms energy: -118.229336 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -356.045003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.846075 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.518 local terms energy: -129.152800 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -310.640866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.640866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.070150 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -80.356 Base-Backbone interact. energy: 2.698 local terms energy: -116.012488 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 3.429 (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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -282.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.725823 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -68.852 Base-Backbone interact. energy: -0.857 local terms energy: -101.917274 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -494.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.806534 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.351 local terms energy: -155.358594 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -473.114556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674898 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -130.335 Base-Backbone interact. energy: 2.222 local terms energy: -140.622004 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -425.789434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.789434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.398728 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.570 local terms energy: -132.503589 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 1.609 (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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -395.056010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.056010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.087479 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -118.374 Base-Backbone interact. energy: -1.320 local terms energy: -143.505978 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 6.031 (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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -374.874918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.874918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.163653 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.675 local terms energy: -119.227959 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -337.513748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322137 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -99.357 Base-Backbone interact. energy: 0.940 local terms energy: -128.758283 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -21.728 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -349.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.355820 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -92.887 Base-Backbone interact. energy: 4.505 local terms energy: -124.147755 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -362.103257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640242 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.871 local terms energy: -126.273091 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -313.087097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.759016 (E_RNA) where: Base-Base interactions energy: -219.970 where: short stacking energy: -87.664 Base-Backbone interact. energy: 0.345 local terms energy: -100.134158 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -295.780073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.780073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737966 (E_RNA) where: Base-Base interactions energy: -181.109 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.329 local terms energy: -120.300072 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 5.958 (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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -512.992549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.992549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309879 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -124.752 Base-Backbone interact. energy: 2.515 local terms energy: -139.803344 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 2.317 (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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -485.759612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.759612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048814 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.829 local terms energy: -141.552258 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -428.828002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.828002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.912916 (E_RNA) where: Base-Base interactions energy: -285.271 where: short stacking energy: -130.285 Base-Backbone interact. energy: 0.368 local terms energy: -144.009699 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -397.348748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.348748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.721024 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -115.031 Base-Backbone interact. energy: -2.735 local terms energy: -134.485402 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -381.192348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.678655 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.619 local terms energy: -132.576897 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -334.346143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.346143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.041155 (E_RNA) where: Base-Base interactions energy: -219.578 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.391 local terms energy: -118.072598 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 3.695 (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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -343.327679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.388595 (E_RNA) where: Base-Base interactions energy: -230.979 where: short stacking energy: -95.929 Base-Backbone interact. energy: 2.043 local terms energy: -118.452682 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -319.559044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.559044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068172 (E_RNA) where: Base-Base interactions energy: -198.742 where: short stacking energy: -73.012 Base-Backbone interact. energy: -1.032 local terms energy: -120.294200 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -324.503764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.785369 (E_RNA) where: Base-Base interactions energy: -213.366 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.523 local terms energy: -115.896724 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 5.282 (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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -305.653714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.653714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.656695 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.573 local terms energy: -109.873778 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 4.003 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -485.324738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.324738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.751131 (E_RNA) where: Base-Base interactions energy: -344.868 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.448 local terms energy: -142.435480 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -491.567665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547607 (E_RNA) where: Base-Base interactions energy: -353.617 where: short stacking energy: -125.774 Base-Backbone interact. energy: 0.665 local terms energy: -141.595588 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 2.980 (S_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: 384 Temperature: 1.000000 Total energy: -436.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.890222 (E_RNA) where: Base-Base interactions energy: -286.947 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.363 local terms energy: -150.306477 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -395.321003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.321003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130524 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -106.866 Base-Backbone interact. energy: -1.215 local terms energy: -130.174245 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -382.373932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.373932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.293470 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -123.527 Base-Backbone interact. energy: -1.458 local terms energy: -136.927206 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -34.471 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -342.414911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330009 (E_RNA) where: Base-Base interactions energy: -229.837 where: short stacking energy: -112.288 Base-Backbone interact. energy: -2.629 local terms energy: -117.863901 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.966 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -339.732917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.316870 (E_RNA) where: Base-Base interactions energy: -223.839 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.784 local terms energy: -118.693549 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 3.584 (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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -339.323839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.268440 (E_RNA) where: Base-Base interactions energy: -228.622 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.414 local terms energy: -114.232911 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 3.945 (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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -303.956584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.956584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.408919 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.469 local terms energy: -97.087484 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 2.452 (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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -303.487696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776544 (E_RNA) where: Base-Base interactions energy: -191.784 where: short stacking energy: -80.195 Base-Backbone interact. energy: -1.718 local terms energy: -115.274621 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 5.289 (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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -491.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955880 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -139.551 Base-Backbone interact. energy: -2.024 local terms energy: -149.249789 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -492.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438943 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -140.953 Base-Backbone interact. energy: 3.241 local terms energy: -145.715878 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -422.419999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.857345 (E_RNA) where: Base-Base interactions energy: -280.377 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.327 local terms energy: -142.154039 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -410.286224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.286224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.615215 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -109.401 Base-Backbone interact. energy: 0.245 local terms energy: -132.257233 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -394.243595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.243595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.867835 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.698 local terms energy: -141.959497 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 5.624 (S_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: 385 Temperature: 1.150000 Total energy: -345.910344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.910344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980138 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.842 local terms energy: -117.460766 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 4.070 (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: 385 Temperature: 1.200000 Total energy: -343.928961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.928961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655088 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -108.212 Base-Backbone interact. energy: -1.170 local terms energy: -126.367791 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 7.726 (S_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: 385 Temperature: 1.250000 Total energy: -313.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.091048 (E_RNA) where: Base-Base interactions energy: -204.204 where: short stacking energy: -79.314 Base-Backbone interact. energy: -0.356 local terms energy: -114.530692 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -315.697356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.946567 (E_RNA) where: Base-Base interactions energy: -209.194 where: short stacking energy: -89.137 Base-Backbone interact. energy: 0.260 local terms energy: -108.012223 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -293.201047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846180 (E_RNA) where: Base-Base interactions energy: -196.931 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.664 local terms energy: -102.251029 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 6.645 (S_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: 386 Temperature: 0.900000 Total energy: -489.379502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.379502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703067 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.485 local terms energy: -161.769338 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -487.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695489 (E_RNA) where: Base-Base interactions energy: -346.338 where: short stacking energy: -128.571 Base-Backbone interact. energy: 0.513 local terms energy: -144.870011 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 3.596 (S_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: 386 Temperature: 1.000000 Total energy: -421.823917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.823917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.882869 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -121.183 Base-Backbone interact. energy: 0.240 local terms energy: -122.007844 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -396.587016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.587016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011192 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.423 local terms energy: -136.492848 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -355.232224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.232224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175319 (E_RNA) where: Base-Base interactions energy: -230.390 where: short stacking energy: -106.662 Base-Backbone interact. energy: -1.880 local terms energy: -125.905326 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 2.943 (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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -361.528348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065015 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -103.687 Base-Backbone interact. energy: 1.084 local terms energy: -132.599246 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 4.537 (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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -353.102741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.813200 (E_RNA) where: Base-Base interactions energy: -236.090 where: short stacking energy: -93.752 Base-Backbone interact. energy: -1.140 local terms energy: -116.583036 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -315.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302300 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.888 local terms energy: -109.915555 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -313.090310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822049 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -81.765 Base-Backbone interact. energy: -1.169 local terms energy: -112.547542 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 4.732 (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: 386 Temperature: 1.350000 Total energy: -293.306677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075241 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.396 local terms energy: -111.954374 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -476.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180618 (E_RNA) where: Base-Base interactions energy: -337.771 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.393 local terms energy: -141.016627 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 2.942 (S_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: -476.970339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.970339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038205 (E_RNA) where: Base-Base interactions energy: -334.841 where: short stacking energy: -112.463 Base-Backbone interact. energy: -1.579 local terms energy: -142.618451 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -453.246543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.246543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.551696 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -120.729 Base-Backbone interact. energy: -2.272 local terms energy: -142.017864 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -416.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.783800 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -130.981 Base-Backbone interact. energy: -1.864 local terms energy: -137.821165 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -353.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.879465 (E_RNA) where: Base-Base interactions energy: -235.352 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.445 local terms energy: -131.082336 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 13.841 (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: 387 Temperature: 1.150000 Total energy: -351.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746094 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -96.416 Base-Backbone interact. energy: -1.468 local terms energy: -120.509259 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -350.415182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.876660 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -90.535 Base-Backbone interact. energy: -1.902 local terms energy: -106.804034 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -343.879553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.967043 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -105.978 Base-Backbone interact. energy: -1.500 local terms energy: -120.324774 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -295.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166668 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.302 local terms energy: -118.564952 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -284.298626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.298626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372606 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -76.972 Base-Backbone interact. energy: 3.924 local terms energy: -100.357444 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -492.491221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.491221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566956 (E_RNA) where: Base-Base interactions energy: -354.989 where: short stacking energy: -128.578 Base-Backbone interact. energy: 3.183 local terms energy: -142.760073 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -474.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.015258 (E_RNA) where: Base-Base interactions energy: -334.631 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.669 local terms energy: -141.714706 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -415.559886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.559886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.174655 (E_RNA) where: Base-Base interactions energy: -277.934 where: short stacking energy: -117.910 Base-Backbone interact. energy: -1.064 local terms energy: -138.176911 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -433.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.503949 (E_RNA) where: Base-Base interactions energy: -312.436 where: short stacking energy: -124.419 Base-Backbone interact. energy: 2.647 local terms energy: -124.714619 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -376.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.560415 (E_RNA) where: Base-Base interactions energy: -245.108 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.878 local terms energy: -131.575048 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 1.413 (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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -381.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532926 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.327 local terms energy: -125.082441 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -354.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414676 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -106.320 Base-Backbone interact. energy: 1.622 local terms energy: -125.328661 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -341.151509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.151509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.134201 (E_RNA) where: Base-Base interactions energy: -222.779 where: short stacking energy: -91.406 Base-Backbone interact. energy: 0.226 local terms energy: -122.582087 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 3.983 (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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -304.178621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.178621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368648 (E_RNA) where: Base-Base interactions energy: -207.277 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.174 local terms energy: -98.917359 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -305.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.191305 (E_RNA) where: Base-Base interactions energy: -197.615 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.516 local terms energy: -109.059961 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -516.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.866754 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -130.490 Base-Backbone interact. energy: 0.978 local terms energy: -146.888774 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 2.614 (S_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: 389 Temperature: 0.950000 Total energy: -487.432997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.432997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829667 (E_RNA) where: Base-Base interactions energy: -349.995 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.898 local terms energy: -138.936962 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -412.462162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421597 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -132.647 Base-Backbone interact. energy: 1.252 local terms energy: -138.083320 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 2.959 (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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -430.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.875222 (E_RNA) where: Base-Base interactions energy: -298.727 where: short stacking energy: -114.440 Base-Backbone interact. energy: 1.565 local terms energy: -133.713097 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -369.228543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.228543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.754900 (E_RNA) where: Base-Base interactions energy: -247.160 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.119 local terms energy: -123.475621 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 1.526 (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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -373.937482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.937482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.789947 (E_RNA) where: Base-Base interactions energy: -255.017 where: short stacking energy: -118.958 Base-Backbone interact. energy: 1.836 local terms energy: -123.608738 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.852 (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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -347.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.157093 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -107.859 Base-Backbone interact. energy: -1.583 local terms energy: -117.287147 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -307.548248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.548248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.253338 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -73.637 Base-Backbone interact. energy: 0.249 local terms energy: -109.228279 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -335.601350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986432 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -103.325 Base-Backbone interact. energy: -0.503 local terms energy: -117.563978 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -23.876 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -300.590133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.590133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222269 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -80.238 Base-Backbone interact. energy: 0.512 local terms energy: -101.235436 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -513.684881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.424291 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -131.335 Base-Backbone interact. energy: -2.676 local terms energy: -126.136587 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -474.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.492671 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -134.710 Base-Backbone interact. energy: 0.928 local terms energy: -138.324051 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 1.815 (S_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: 390 Temperature: 1.000000 Total energy: -428.951881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.470026 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -102.413 Base-Backbone interact. energy: 0.554 local terms energy: -148.776597 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 1.518 (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: 390 Temperature: 1.050000 Total energy: -441.336881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.336881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.578704 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.401 local terms energy: -131.394554 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -397.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.731893 (E_RNA) where: Base-Base interactions energy: -268.881 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.359 local terms energy: -128.492765 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -353.567708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.567708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.007150 (E_RNA) where: Base-Base interactions energy: -223.636 where: short stacking energy: -97.302 Base-Backbone interact. energy: -1.540 local terms energy: -131.830768 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -359.475132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.475132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.402285 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.831 local terms energy: -129.087166 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -313.618588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.618588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.648790 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -82.277 Base-Backbone interact. energy: 0.493 local terms energy: -117.861714 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 4.030 (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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -317.002128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.002128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.061611 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -95.514 Base-Backbone interact. energy: -1.191 local terms energy: -119.192245 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -26.844 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -294.017236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.017236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.153879 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.610 local terms energy: -101.807099 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -524.787922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.318752 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -124.225 Base-Backbone interact. energy: 1.266 local terms energy: -140.808797 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -477.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.894270 (E_RNA) where: Base-Base interactions energy: -343.510 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.309 local terms energy: -136.074889 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 1.966 (S_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: 391 Temperature: 1.000000 Total energy: -422.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628678 (E_RNA) where: Base-Base interactions energy: -285.038 where: short stacking energy: -116.979 Base-Backbone interact. energy: 0.555 local terms energy: -139.146081 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -445.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.332350 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.257 local terms energy: -139.000097 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -392.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966646 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.926 local terms energy: -125.473470 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 2.100 (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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -371.210614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638761 (E_RNA) where: Base-Base interactions energy: -249.821 where: short stacking energy: -115.459 Base-Backbone interact. energy: 1.297 local terms energy: -123.114218 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -341.513487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.513487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.866494 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -90.632 Base-Backbone interact. energy: 0.374 local terms energy: -126.908864 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -310.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.490023 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -69.413 Base-Backbone interact. energy: 0.056 local terms energy: -119.064661 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -313.339494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.339494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.017865 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -95.650 Base-Backbone interact. energy: -1.035 local terms energy: -102.488329 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -301.542044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.542044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.103566 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -81.454 Base-Backbone interact. energy: 0.051 local terms energy: -99.737368 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -518.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107496 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -147.796 Base-Backbone interact. energy: -2.281 local terms energy: -137.505128 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.569 (S_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: 392 Temperature: 0.950000 Total energy: -462.935910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.935910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.743375 (E_RNA) where: Base-Base interactions energy: -336.796 where: short stacking energy: -120.467 Base-Backbone interact. energy: 0.082 local terms energy: -129.029072 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 2.807 (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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -428.519763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.519763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.240138 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -109.081 Base-Backbone interact. energy: 0.942 local terms energy: -127.323882 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -405.327085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.327085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531802 (E_RNA) where: Base-Base interactions energy: -276.019 where: short stacking energy: -105.452 Base-Backbone interact. energy: 1.925 local terms energy: -131.438011 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -383.711538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.711538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711613 (E_RNA) where: Base-Base interactions energy: -256.198 where: short stacking energy: -119.209 Base-Backbone interact. energy: 0.683 local terms energy: -129.196502 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -363.166327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.166327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.098405 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -96.821 Base-Backbone interact. energy: -1.026 local terms energy: -126.345854 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 2.932 (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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -326.321787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.321787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.330202 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.887 local terms energy: -106.982674 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -320.683832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.683832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301264 (E_RNA) where: Base-Base interactions energy: -223.578 where: short stacking energy: -92.863 Base-Backbone interact. energy: -2.256 local terms energy: -99.467255 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -308.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.950509 (E_RNA) where: Base-Base interactions energy: -206.834 where: short stacking energy: -83.285 Base-Backbone interact. energy: -1.688 local terms energy: -107.428838 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -294.115767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.115767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026164 (E_RNA) where: Base-Base interactions energy: -197.260 where: short stacking energy: -76.369 Base-Backbone interact. energy: 1.295 local terms energy: -102.061289 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 3.910 (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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -525.655445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388379 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -140.143 Base-Backbone interact. energy: 0.253 local terms energy: -144.423167 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 2.733 (S_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: 393 Temperature: 0.950000 Total energy: -452.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.693480 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -111.388 Base-Backbone interact. energy: 0.210 local terms energy: -137.099863 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -447.137375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.137375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491202 (E_RNA) where: Base-Base interactions energy: -308.582 where: short stacking energy: -113.067 Base-Backbone interact. energy: -1.776 local terms energy: -137.133689 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -391.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416722 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.380 local terms energy: -139.091685 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.665 (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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -389.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.881043 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.273 local terms energy: -133.081792 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -357.588317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.016381 (E_RNA) where: Base-Base interactions energy: -243.676 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.641 local terms energy: -116.699617 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -316.793212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330003 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -90.052 Base-Backbone interact. energy: -1.420 local terms energy: -102.501698 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -330.627307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.627307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.073875 (E_RNA) where: Base-Base interactions energy: -218.713 where: short stacking energy: -84.730 Base-Backbone interact. energy: -1.487 local terms energy: -117.873760 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. 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: -328.306753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.424919 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.210 local terms energy: -112.619052 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -299.710364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.710364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.413163 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -88.594 Base-Backbone interact. energy: 1.588 local terms energy: -101.543968 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 2.703 (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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -515.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.091624 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.099 local terms energy: -147.272632 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 2.958 (S_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: 394 Temperature: 0.950000 Total energy: -466.597305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449578 (E_RNA) where: Base-Base interactions energy: -331.215 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.481 local terms energy: -135.753915 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -444.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.916026 (E_RNA) where: Base-Base interactions energy: -311.829 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.575 local terms energy: -132.511304 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -439.145806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.686748 (E_RNA) where: Base-Base interactions energy: -293.764 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.804 local terms energy: -145.117764 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -388.232333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876350 (E_RNA) where: Base-Base interactions energy: -251.440 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.379 local terms energy: -139.057400 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 2.644 (S_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: 394 Temperature: 1.150000 Total energy: -396.978486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.978486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685725 (E_RNA) where: Base-Base interactions energy: -268.539 where: short stacking energy: -113.676 Base-Backbone interact. energy: 0.077 local terms energy: -129.223763 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -348.102655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436863 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.695 local terms energy: -122.511157 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 6.334 (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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -313.876226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.876226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.560479 (E_RNA) where: Base-Base interactions energy: -200.256 where: short stacking energy: -84.845 Base-Backbone interact. energy: 0.412 local terms energy: -117.717145 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. 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: -321.570553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314902 (E_RNA) where: Base-Base interactions energy: -222.127 where: short stacking energy: -87.705 Base-Backbone interact. energy: -1.337 local terms energy: -103.851543 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -316.148814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.223102 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.489 local terms energy: -115.561083 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -524.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859554 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.775 local terms energy: -147.762031 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -452.533179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.533179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663145 (E_RNA) where: Base-Base interactions energy: -321.657 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.181 local terms energy: -130.825498 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -434.217843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.743249 (E_RNA) where: Base-Base interactions energy: -301.624 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.313 local terms energy: -132.805464 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -379.004538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.004538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.631970 (E_RNA) where: Base-Base interactions energy: -249.857 where: short stacking energy: -114.765 Base-Backbone interact. energy: 1.089 local terms energy: -135.864044 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -395.604993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.509942 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.422 local terms energy: -131.339063 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -361.777665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060215 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -95.350 Base-Backbone interact. energy: -1.079 local terms energy: -135.458090 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -359.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471792 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -94.852 Base-Backbone interact. energy: -1.225 local terms energy: -114.055707 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -346.926021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.926021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995716 (E_RNA) where: Base-Base interactions energy: -235.879 where: short stacking energy: -95.000 Base-Backbone interact. energy: 0.202 local terms energy: -118.318478 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 7.070 (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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -290.277313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.277313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680058 (E_RNA) where: Base-Base interactions energy: -186.840 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.468 local terms energy: -111.372029 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -9.178 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -291.176571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.176571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.510151 (E_RNA) where: Base-Base interactions energy: -195.901 where: short stacking energy: -68.415 Base-Backbone interact. energy: -0.208 local terms energy: -98.400368 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -513.851783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433498 (E_RNA) where: Base-Base interactions energy: -362.856 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.721 local terms energy: -151.856501 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -450.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967704 (E_RNA) where: Base-Base interactions energy: -312.533 where: short stacking energy: -122.267 Base-Backbone interact. energy: 1.067 local terms energy: -139.502436 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -421.460863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.460863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.755848 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -121.398 Base-Backbone interact. energy: -1.218 local terms energy: -142.228768 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 1.295 (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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -409.479731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.479731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.606206 (E_RNA) where: Base-Base interactions energy: -287.398 where: short stacking energy: -115.968 Base-Backbone interact. energy: -1.680 local terms energy: -126.528634 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -376.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524072 (E_RNA) where: Base-Base interactions energy: -238.713 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.737 local terms energy: -139.073873 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -375.297031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571176 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -94.893 Base-Backbone interact. energy: 0.377 local terms energy: -119.340513 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -340.241580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.241580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.798829 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -104.354 Base-Backbone interact. energy: 2.456 local terms energy: -118.033275 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 4.557 (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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -318.388940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.388940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.606524 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -88.024 Base-Backbone interact. energy: -1.996 local terms energy: -106.367114 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -291.809113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.809113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.245671 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.292 local terms energy: -100.461632 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -306.147634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.147634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.317080 (E_RNA) where: Base-Base interactions energy: -186.659 where: short stacking energy: -89.126 Base-Backbone interact. energy: 0.160 local terms energy: -128.818055 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -18.743 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -511.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.649032 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -137.152 Base-Backbone interact. energy: -1.502 local terms energy: -132.422381 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -427.497780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.714626 (E_RNA) where: Base-Base interactions energy: -290.582 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.294 local terms energy: -136.837923 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -422.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.396548 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -117.250 Base-Backbone interact. energy: 1.535 local terms energy: -128.680048 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -404.003202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.003202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.233327 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.378 local terms energy: -131.540948 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -23.576 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -345.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.516920 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -91.893 Base-Backbone interact. energy: -1.128 local terms energy: -115.922858 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -383.154951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.154951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.650904 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.279 local terms energy: -121.069408 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -328.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507065 (E_RNA) where: Base-Base interactions energy: -214.698 where: short stacking energy: -92.093 Base-Backbone interact. energy: -1.522 local terms energy: -118.287451 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 6.367 (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: 397 Temperature: 1.250000 Total energy: -332.177426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.177426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468734 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -84.784 Base-Backbone interact. energy: -1.524 local terms energy: -121.351645 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 7.291 (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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -295.070788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.070788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636789 (E_RNA) where: Base-Base interactions energy: -191.017 where: short stacking energy: -74.476 Base-Backbone interact. energy: 6.891 local terms energy: -112.510718 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 1.566 (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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -316.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528828 (E_RNA) where: Base-Base interactions energy: -217.247 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.857 local terms energy: -105.424215 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 6.840 (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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -528.124085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056789 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -136.152 Base-Backbone interact. energy: -1.193 local terms energy: -134.077755 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -446.699660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988788 (E_RNA) where: Base-Base interactions energy: -312.594 where: short stacking energy: -128.220 Base-Backbone interact. energy: 1.668 local terms energy: -136.062976 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -433.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785876 (E_RNA) where: Base-Base interactions energy: -303.995 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.589 local terms energy: -129.202141 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -395.789170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.053778 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -117.859 Base-Backbone interact. energy: -1.400 local terms energy: -129.511781 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -367.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.384630 (E_RNA) where: Base-Base interactions energy: -227.524 where: short stacking energy: -102.784 Base-Backbone interact. energy: 1.359 local terms energy: -142.219768 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -360.261281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.131950 (E_RNA) where: Base-Base interactions energy: -225.234 where: short stacking energy: -97.301 Base-Backbone interact. energy: -1.766 local terms energy: -134.132251 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -343.690816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.745753 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.300 local terms energy: -129.209551 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -327.099965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.099965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435606 (E_RNA) where: Base-Base interactions energy: -223.859 where: short stacking energy: -94.323 Base-Backbone interact. energy: 0.525 local terms energy: -115.101450 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -25.845 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -317.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.425884 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -87.870 Base-Backbone interact. energy: -1.201 local terms energy: -127.980126 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -280.266398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.266398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.811771 (E_RNA) where: Base-Base interactions energy: -174.186 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.764 local terms energy: -113.862387 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -511.914558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.914558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.909648 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.932 local terms energy: -134.467921 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -443.822830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180273 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.440 local terms energy: -147.802041 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -450.346804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.346804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752001 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -128.013 Base-Backbone interact. energy: 1.704 local terms energy: -135.801362 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -399.581927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.581927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453011 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -128.440 Base-Backbone interact. energy: -1.852 local terms energy: -145.492387 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 4.871 (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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -366.756968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.756968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.137332 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.708 local terms energy: -111.505884 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -342.032684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.032684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.881239 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -91.013 Base-Backbone interact. energy: 1.547 local terms energy: -108.275688 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 4.849 (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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -339.580641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.580641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.273540 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -90.353 Base-Backbone interact. energy: -2.469 local terms energy: -115.432449 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -339.957596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.957596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.841960 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -91.100 Base-Backbone interact. energy: 0.625 local terms energy: -125.839016 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -327.793239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833994 (E_RNA) where: Base-Base interactions energy: -218.199 where: short stacking energy: -94.783 Base-Backbone interact. energy: -1.152 local terms energy: -116.483154 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 8.041 (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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -281.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.682459 (E_RNA) where: Base-Base interactions energy: -183.032 where: short stacking energy: -66.845 Base-Backbone interact. energy: -1.420 local terms energy: -100.230727 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 2.808 (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: 400 Temperature: 0.900000 Total energy: -509.554023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.478797 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -129.929 Base-Backbone interact. energy: 0.940 local terms energy: -149.878009 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 2.925 (S_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: 400 Temperature: 0.950000 Total energy: -454.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.078932 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.812 local terms energy: -150.463821 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -408.072117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.072117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298592 (E_RNA) where: Base-Base interactions energy: -276.954 where: short stacking energy: -121.039 Base-Backbone interact. energy: -1.473 local terms energy: -137.871036 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -30.691 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: 400 Temperature: 1.050000 Total energy: -414.099111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.099111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.502747 (E_RNA) where: Base-Base interactions energy: -287.309 where: short stacking energy: -108.681 Base-Backbone interact. energy: 4.434 local terms energy: -133.627532 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 2.404 (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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -373.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198814 (E_RNA) where: Base-Base interactions energy: -239.525 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.960 local terms energy: -136.713222 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -360.691786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.691786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.096074 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -92.452 Base-Backbone interact. energy: 0.363 local terms energy: -114.472825 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -348.309727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.194900 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.620 local terms energy: -117.947310 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -323.541098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.045891 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -95.407 Base-Backbone interact. energy: 0.766 local terms energy: -112.995435 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 11.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -314.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.454500 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -81.188 Base-Backbone interact. energy: -2.456 local terms energy: -96.681040 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -295.211354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.264286 (E_RNA) where: Base-Base interactions energy: -181.255 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.454 local terms energy: -117.554923 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -508.150536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.150536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504243 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.109 local terms energy: -143.892627 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 2.354 (S_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: 401 Temperature: 0.950000 Total energy: -451.218855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.218855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.789568 (E_RNA) where: Base-Base interactions energy: -313.939 where: short stacking energy: -124.921 Base-Backbone interact. energy: 1.548 local terms energy: -139.398621 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -440.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.053265 (E_RNA) where: Base-Base interactions energy: -294.399 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.531 local terms energy: -153.123188 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. 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: -390.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.280300 (E_RNA) where: Base-Base interactions energy: -260.766 where: short stacking energy: -107.066 Base-Backbone interact. energy: -3.888 local terms energy: -131.626445 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 5.826 (S_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: -403.414249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.414249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.341533 (E_RNA) where: Base-Base interactions energy: -272.340 where: short stacking energy: -104.244 Base-Backbone interact. energy: 0.982 local terms energy: -132.984213 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -374.117053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.117053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.560045 (E_RNA) where: Base-Base interactions energy: -250.662 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.562 local terms energy: -128.336225 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -348.916581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.916581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.438335 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -94.922 Base-Backbone interact. energy: 4.954 local terms energy: -132.956797 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -331.411194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941620 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -101.069 Base-Backbone interact. energy: -1.459 local terms energy: -108.863470 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -19.740 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -322.160352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452915 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -81.009 Base-Backbone interact. energy: -1.351 local terms energy: -124.436403 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -291.743377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.821513 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -83.781 Base-Backbone interact. energy: 6.239 local terms energy: -105.983840 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -502.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293627 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -136.189 Base-Backbone interact. energy: -1.017 local terms energy: -141.936611 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -442.435051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.088693 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -116.885 Base-Backbone interact. energy: 0.256 local terms energy: -138.201826 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -415.588424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.588424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.220578 (E_RNA) where: Base-Base interactions energy: -281.493 where: short stacking energy: -129.842 Base-Backbone interact. energy: 1.169 local terms energy: -142.896104 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 7.632 (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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -396.278880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.158632 (E_RNA) where: Base-Base interactions energy: -253.986 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.732 local terms energy: -150.440390 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -27.877 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -386.392699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655491 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -108.971 Base-Backbone interact. energy: -0.835 local terms energy: -130.308042 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -364.422423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.422423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.323974 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.656 local terms energy: -135.381855 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -337.433181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.686625 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.342 local terms energy: -120.453836 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -332.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.100854 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -88.209 Base-Backbone interact. energy: -1.628 local terms energy: -112.877220 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -305.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.405912 (E_RNA) where: Base-Base interactions energy: -206.543 where: short stacking energy: -95.512 Base-Backbone interact. energy: 1.621 local terms energy: -105.483875 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -305.116537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.116537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226536 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -92.917 Base-Backbone interact. energy: 0.274 local terms energy: -118.309983 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 7.110 (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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -517.690850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.690850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139727 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.166 local terms energy: -143.401450 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 2.449 (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: 403 Temperature: 0.950000 Total energy: -414.476647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.672452 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -124.499 Base-Backbone interact. energy: -1.758 local terms energy: -135.891036 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -439.283601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415088 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -120.973 Base-Backbone interact. energy: 1.109 local terms energy: -126.715385 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -398.946134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.362073 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -118.262 Base-Backbone interact. energy: -1.700 local terms energy: -135.511008 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -411.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.239088 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -116.503 Base-Backbone interact. energy: 1.061 local terms energy: -123.837309 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -354.109960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.864771 (E_RNA) where: Base-Base interactions energy: -238.997 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.533 local terms energy: -116.333899 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -349.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.199271 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -105.852 Base-Backbone interact. energy: 1.219 local terms energy: -121.301532 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -303.206665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.206665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147392 (E_RNA) where: Base-Base interactions energy: -195.087 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.503 local terms energy: -113.557738 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 5.941 (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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -314.216980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.216980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116335 (E_RNA) where: Base-Base interactions energy: -221.007 where: short stacking energy: -96.410 Base-Backbone interact. energy: 0.592 local terms energy: -100.701614 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 6.899 (S_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: 403 Temperature: 1.350000 Total energy: -287.106069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.535841 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -75.453 Base-Backbone interact. energy: 0.504 local terms energy: -101.749527 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 7.430 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -499.028629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920619 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.352 local terms energy: -136.953268 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -442.724158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.724158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.579534 (E_RNA) where: Base-Base interactions energy: -297.241 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.602 local terms energy: -146.736938 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 1.855 (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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -446.801556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889859 (E_RNA) where: Base-Base interactions energy: -308.578 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.704 local terms energy: -138.608144 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -390.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.574958 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -107.307 Base-Backbone interact. energy: -2.615 local terms energy: -142.203052 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -412.062248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.062248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.490510 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -109.449 Base-Backbone interact. energy: 0.926 local terms energy: -132.659729 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -334.223746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398681 (E_RNA) where: Base-Base interactions energy: -207.633 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.125 local terms energy: -130.640845 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -364.439707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.439707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313719 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -119.353 Base-Backbone interact. energy: 1.849 local terms energy: -114.322971 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -327.884603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573205 (E_RNA) where: Base-Base interactions energy: -230.268 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.257 local terms energy: -103.047870 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 5.689 (S_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: 404 Temperature: 1.300000 Total energy: -304.787535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347064 (E_RNA) where: Base-Base interactions energy: -195.779 where: short stacking energy: -80.393 Base-Backbone interact. energy: -1.049 local terms energy: -113.519902 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 5.560 (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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -301.076272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.681257 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.454 local terms energy: -105.981807 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 4.605 (S_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: 405 Temperature: 0.900000 Total energy: -510.432898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927320 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -132.775 Base-Backbone interact. energy: -3.637 local terms energy: -134.649349 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 3.494 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -423.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.232671 (E_RNA) where: Base-Base interactions energy: -271.644 where: short stacking energy: -120.691 Base-Backbone interact. energy: -1.211 local terms energy: -152.378365 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -434.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.685998 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -122.215 Base-Backbone interact. energy: -1.219 local terms energy: -128.339733 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -407.457930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.457930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612166 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -112.946 Base-Backbone interact. energy: -2.181 local terms energy: -132.550962 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -377.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910990 (E_RNA) where: Base-Base interactions energy: -246.914 where: short stacking energy: -105.138 Base-Backbone interact. energy: -2.106 local terms energy: -133.891013 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -356.104055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.104055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501286 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.677 local terms energy: -124.358280 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -362.050113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.050113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435675 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -109.712 Base-Backbone interact. energy: -1.598 local terms energy: -124.757860 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -349.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856872 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.972 local terms energy: -123.747415 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -326.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.366953 (E_RNA) where: Base-Base interactions energy: -208.955 where: short stacking energy: -82.439 Base-Backbone interact. energy: 2.444 local terms energy: -120.855884 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.904 (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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -300.946787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.948960 (E_RNA) where: Base-Base interactions energy: -188.607 where: short stacking energy: -73.007 Base-Backbone interact. energy: -1.118 local terms energy: -115.223752 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -510.395337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.767677 (E_RNA) where: Base-Base interactions energy: -359.900 where: short stacking energy: -125.062 Base-Backbone interact. energy: -1.855 local terms energy: -152.012602 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 3.372 (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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -432.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924754 (E_RNA) where: Base-Base interactions energy: -285.445 where: short stacking energy: -127.373 Base-Backbone interact. energy: 0.322 local terms energy: -148.802061 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 1.270 (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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -418.592035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.599460 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.400 local terms energy: -142.237373 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -434.221825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.221825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.819842 (E_RNA) where: Base-Base interactions energy: -301.937 where: short stacking energy: -116.811 Base-Backbone interact. energy: 0.052 local terms energy: -132.934376 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -369.520456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526166 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -87.050 Base-Backbone interact. energy: -1.586 local terms energy: -134.544564 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -376.878502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.965771 (E_RNA) where: Base-Base interactions energy: -256.113 where: short stacking energy: -107.566 Base-Backbone interact. energy: -1.812 local terms energy: -124.041384 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 5.087 (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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -336.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553871 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.705 local terms energy: -122.758148 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -335.166527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738296 (E_RNA) where: Base-Base interactions energy: -234.118 where: short stacking energy: -95.222 Base-Backbone interact. energy: 0.038 local terms energy: -105.657941 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -314.417133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.840542 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.311 local terms energy: -120.445055 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -292.519869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.519869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.143090 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -71.547 Base-Backbone interact. energy: 0.011 local terms energy: -100.735860 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -511.703437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492501 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -139.212 Base-Backbone interact. energy: -1.511 local terms energy: -141.294284 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 2.789 (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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -466.307315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820377 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -139.496 Base-Backbone interact. energy: 0.291 local terms energy: -154.497203 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -406.978284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.500906 (E_RNA) where: Base-Base interactions energy: -277.878 where: short stacking energy: -121.102 Base-Backbone interact. energy: 0.101 local terms energy: -129.723228 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -435.202439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.370114 (E_RNA) where: Base-Base interactions energy: -306.062 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.909 local terms energy: -128.399417 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -364.809453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.380596 (E_RNA) where: Base-Base interactions energy: -235.543 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.859 local terms energy: -129.978949 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -351.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.938452 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -114.494 Base-Backbone interact. energy: 0.068 local terms energy: -124.383819 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -29.188 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -389.025975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.266459 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.065 local terms energy: -118.967266 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 4.240 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -336.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365720 (E_RNA) where: Base-Base interactions energy: -212.183 where: short stacking energy: -100.486 Base-Backbone interact. energy: -1.831 local terms energy: -132.352117 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -29.933 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -324.550596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.550596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.863728 (E_RNA) where: Base-Base interactions energy: -221.336 where: short stacking energy: -100.225 Base-Backbone interact. energy: 2.624 local terms energy: -106.151746 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -274.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.473917 (E_RNA) where: Base-Base interactions energy: -177.916 where: short stacking energy: -75.810 Base-Backbone interact. energy: 0.439 local terms energy: -99.997012 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -502.782115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.782115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108101 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -125.316 Base-Backbone interact. energy: -1.866 local terms energy: -143.379207 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -449.588729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435098 (E_RNA) where: Base-Base interactions energy: -310.160 where: short stacking energy: -132.014 Base-Backbone interact. energy: 2.054 local terms energy: -143.328776 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -445.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.310040 (E_RNA) where: Base-Base interactions energy: -304.233 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.035 local terms energy: -141.041550 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -398.683825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.840587 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.523 local terms energy: -125.346710 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -358.554462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.554462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.628127 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.969 local terms energy: -123.432408 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 8.074 (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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -350.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613023 (E_RNA) where: Base-Base interactions energy: -216.039 where: short stacking energy: -93.319 Base-Backbone interact. energy: -1.960 local terms energy: -133.614259 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -352.997068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.287865 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -101.636 Base-Backbone interact. energy: 3.374 local terms energy: -127.243004 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 6.291 (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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -318.653592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.653592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.545838 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.543 local terms energy: -114.923202 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -315.891041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.963701 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -89.350 Base-Backbone interact. energy: 4.218 local terms energy: -100.380021 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -300.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.447435 (E_RNA) where: Base-Base interactions energy: -179.757 where: short stacking energy: -73.187 Base-Backbone interact. energy: 3.464 local terms energy: -127.154849 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 2.974 (S_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: -516.353931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934686 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.198 local terms energy: -145.221543 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 1.581 (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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -439.996031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.996031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.120264 (E_RNA) where: Base-Base interactions energy: -309.638 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.687 local terms energy: -131.795395 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -435.764605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.435807 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.555 local terms energy: -131.152545 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -375.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.082547 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.086 local terms energy: -133.023621 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 7.576 (S_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: 409 Temperature: 1.100000 Total energy: -368.039993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.039993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.470010 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -100.133 Base-Backbone interact. energy: 0.114 local terms energy: -134.915246 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -358.758799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624000 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -84.924 Base-Backbone interact. energy: -2.220 local terms energy: -124.268758 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -344.456400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.456400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.012249 (E_RNA) where: Base-Base interactions energy: -223.741 where: short stacking energy: -93.836 Base-Backbone interact. energy: 3.573 local terms energy: -124.844672 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -331.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721444 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.388 local terms energy: -123.804130 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -311.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.234316 (E_RNA) where: Base-Base interactions energy: -204.691 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.285 local terms energy: -108.257908 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 1.510 (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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -334.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.815334 (E_RNA) where: Base-Base interactions energy: -227.857 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.889 local terms energy: -106.069307 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -518.179499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.179499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.618934 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.803 local terms energy: -146.433033 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 2.439 (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: 410 Temperature: 0.950000 Total energy: -428.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.738074 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -134.450 Base-Backbone interact. energy: 2.316 local terms energy: -141.511957 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -445.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.345177 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -123.886 Base-Backbone interact. energy: -1.390 local terms energy: -128.615525 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -365.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.541649 (E_RNA) where: Base-Base interactions energy: -245.574 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.850 local terms energy: -126.118227 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 6.895 (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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -383.183010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.183010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813200 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -99.934 Base-Backbone interact. energy: -0.741 local terms energy: -126.887124 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -376.254356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.254356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907203 (E_RNA) where: Base-Base interactions energy: -255.432 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.189 local terms energy: -121.286070 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -338.417309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.417309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.559478 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.535 local terms energy: -117.196669 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -336.059235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.059235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906917 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -98.377 Base-Backbone interact. energy: -0.408 local terms energy: -118.544275 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -328.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.793150 (E_RNA) where: Base-Base interactions energy: -219.831 where: short stacking energy: -99.920 Base-Backbone interact. energy: 0.161 local terms energy: -113.123065 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 4.477 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -292.834808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.834808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.907968 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.263 local terms energy: -93.613163 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -511.229564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023227 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -127.537 Base-Backbone interact. energy: -3.286 local terms energy: -151.685817 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -427.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.531105 (E_RNA) where: Base-Base interactions energy: -287.129 where: short stacking energy: -104.585 Base-Backbone interact. energy: 2.290 local terms energy: -142.691607 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -422.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.057912 (E_RNA) where: Base-Base interactions energy: -282.803 where: short stacking energy: -124.528 Base-Backbone interact. energy: 5.758 local terms energy: -146.012645 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -398.841713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.841713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.023358 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -117.596 Base-Backbone interact. energy: -1.296 local terms energy: -124.004590 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 7.182 (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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -372.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714293 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.530 local terms energy: -127.837469 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -383.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.509237 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -116.143 Base-Backbone interact. energy: 3.757 local terms energy: -129.500321 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -341.962708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.962708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369371 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -101.369 Base-Backbone interact. energy: 1.267 local terms energy: -114.073502 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -336.718124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.718124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164074 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.848 local terms energy: -119.674847 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -341.100443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.132224 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.684 local terms energy: -115.742219 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -306.217599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.217599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.711674 (E_RNA) where: Base-Base interactions energy: -203.225 where: short stacking energy: -89.945 Base-Backbone interact. energy: -0.545 local terms energy: -102.941145 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -502.776604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.780366 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.808 local terms energy: -143.898831 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 3.004 (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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -459.088894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.377676 (E_RNA) where: Base-Base interactions energy: -304.698 where: short stacking energy: -131.284 Base-Backbone interact. energy: -1.122 local terms energy: -153.556992 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -420.583072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.583072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.381770 (E_RNA) where: Base-Base interactions energy: -286.725 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.523 local terms energy: -134.133829 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -382.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788740 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.122 local terms energy: -124.817038 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. 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: -417.410646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.410646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.060639 (E_RNA) where: Base-Base interactions energy: -282.396 where: short stacking energy: -120.575 Base-Backbone interact. energy: -1.383 local terms energy: -137.281250 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -359.994188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733835 (E_RNA) where: Base-Base interactions energy: -237.140 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.167 local terms energy: -123.426870 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -334.227187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.227187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.523493 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.934 local terms energy: -109.266984 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -336.869264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.988318 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.608 local terms energy: -115.559738 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -327.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.700376 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.197 local terms energy: -119.933996 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -320.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679120 (E_RNA) where: Base-Base interactions energy: -217.412 where: short stacking energy: -81.745 Base-Backbone interact. energy: 1.175 local terms energy: -112.442369 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -16.125 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -505.122198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559964 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.365 local terms energy: -140.064355 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 2.438 (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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -440.064710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.064710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.677685 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -115.429 Base-Backbone interact. energy: 0.072 local terms energy: -131.942587 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -425.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.141877 (E_RNA) where: Base-Base interactions energy: -286.650 where: short stacking energy: -119.706 Base-Backbone interact. energy: 3.212 local terms energy: -142.703592 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -417.661009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.926271 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -121.797 Base-Backbone interact. energy: -0.823 local terms energy: -132.025444 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -384.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.309463 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.715 local terms energy: -133.195603 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 4.559 (S_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: -368.994142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.994142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.962756 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -107.382 Base-Backbone interact. energy: -1.937 local terms energy: -126.937328 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -24.915 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -349.124178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.124178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022895 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -97.195 Base-Backbone interact. energy: -1.189 local terms energy: -128.203866 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -320.055286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.598462 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -84.839 Base-Backbone interact. energy: -1.053 local terms energy: -104.849887 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -333.870528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.639338 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -90.475 Base-Backbone interact. energy: -2.194 local terms energy: -114.266517 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 2.769 (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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -311.282964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.282964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.279640 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.856 local terms energy: -122.738428 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 7.997 (S_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: -506.399432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870392 (E_RNA) where: Base-Base interactions energy: -356.613 where: short stacking energy: -132.072 Base-Backbone interact. energy: -1.604 local terms energy: -150.652866 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -432.973044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.973044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.747875 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -109.593 Base-Backbone interact. energy: -1.463 local terms energy: -135.307138 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -424.907509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.907509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.412724 (E_RNA) where: Base-Base interactions energy: -299.920 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.834 local terms energy: -130.659046 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 6.505 (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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -422.886932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.886932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.267495 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -115.570 Base-Backbone interact. energy: 0.992 local terms energy: -134.866961 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -366.851570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.919157 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.736 local terms energy: -125.829562 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 5.068 (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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -381.560052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.560052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829821 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -117.663 Base-Backbone interact. energy: -1.331 local terms energy: -143.597428 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -338.365395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.482723 (E_RNA) where: Base-Base interactions energy: -213.504 where: short stacking energy: -96.482 Base-Backbone interact. energy: -2.639 local terms energy: -123.339858 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -323.202857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.202857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698765 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.390 local terms energy: -110.488250 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -319.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068729 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -79.487 Base-Backbone interact. energy: 0.451 local terms energy: -113.121925 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -307.195725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.195725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727413 (E_RNA) where: Base-Base interactions energy: -206.190 where: short stacking energy: -93.809 Base-Backbone interact. energy: -1.774 local terms energy: -104.763634 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 5.532 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -511.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957841 (E_RNA) where: Base-Base interactions energy: -369.060 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.017 local terms energy: -144.880134 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 2.584 (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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -417.826333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.826333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.208998 (E_RNA) where: Base-Base interactions energy: -282.554 where: short stacking energy: -106.493 Base-Backbone interact. energy: 1.362 local terms energy: -137.017027 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -462.040679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.338656 (E_RNA) where: Base-Base interactions energy: -321.012 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.942 local terms energy: -143.385528 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 3.298 (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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -390.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.637000 (E_RNA) where: Base-Base interactions energy: -254.114 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.537 local terms energy: -140.986433 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 4.789 (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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -408.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.944804 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.294 local terms energy: -143.200898 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -355.160676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.160676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852173 (E_RNA) where: Base-Base interactions energy: -242.262 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.759 local terms energy: -112.830756 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -320.984760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.984760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712614 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.721 local terms energy: -107.307030 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 5.728 (S_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: 415 Temperature: 1.250000 Total energy: -295.424212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.424212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297339 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.831 local terms energy: -103.044437 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 2.873 (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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -307.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.189308 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -83.068 Base-Backbone interact. energy: -1.255 local terms energy: -100.927125 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 4.070 (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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -290.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.395743 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.482 local terms energy: -100.574717 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 3.837 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -508.441759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.441759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675021 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.733 local terms energy: -143.492695 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -433.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.124075 (E_RNA) where: Base-Base interactions energy: -292.326 where: short stacking energy: -110.856 Base-Backbone interact. energy: 2.583 local terms energy: -144.381047 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -447.885337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.885337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.774334 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -119.954 Base-Backbone interact. energy: -1.934 local terms energy: -137.210267 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -383.246192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.246192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669185 (E_RNA) where: Base-Base interactions energy: -251.418 where: short stacking energy: -120.490 Base-Backbone interact. energy: 0.365 local terms energy: -137.616138 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -412.784872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.784872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.031158 (E_RNA) where: Base-Base interactions energy: -289.115 where: short stacking energy: -110.397 Base-Backbone interact. energy: 0.471 local terms energy: -124.386952 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -365.283464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.795010 (E_RNA) where: Base-Base interactions energy: -237.466 where: short stacking energy: -96.927 Base-Backbone interact. energy: -0.963 local terms energy: -127.365931 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -334.355111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.355111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213623 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -97.449 Base-Backbone interact. energy: -1.694 local terms energy: -111.619331 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 4.859 (S_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: -311.296678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.296678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.074555 (E_RNA) where: Base-Base interactions energy: -211.888 where: short stacking energy: -97.749 Base-Backbone interact. energy: 4.460 local terms energy: -108.646904 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 4.778 (S_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: 416 Temperature: 1.300000 Total energy: -332.960283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.790232 (E_RNA) where: Base-Base interactions energy: -219.637 where: short stacking energy: -91.983 Base-Backbone interact. energy: 0.783 local terms energy: -116.936291 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -282.090321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.090321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.674935 (E_RNA) where: Base-Base interactions energy: -184.583 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.649 local terms energy: -98.442691 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 1.585 (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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -520.157439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701654 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -137.160 Base-Backbone interact. energy: -2.324 local terms energy: -143.274427 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -463.070155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885062 (E_RNA) where: Base-Base interactions energy: -316.896 where: short stacking energy: -118.242 Base-Backbone interact. energy: -1.301 local terms energy: -151.687648 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -422.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.550108 (E_RNA) where: Base-Base interactions energy: -281.345 where: short stacking energy: -122.035 Base-Backbone interact. energy: -1.196 local terms energy: -140.009269 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -390.327028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.327028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580201 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -108.032 Base-Backbone interact. energy: 0.834 local terms energy: -138.142550 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -416.127869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.127869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.395300 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.382 local terms energy: -140.183787 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -385.355687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.711794 (E_RNA) where: Base-Base interactions energy: -260.517 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.372 local terms energy: -124.822543 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -346.731066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.376459 (E_RNA) where: Base-Base interactions energy: -221.881 where: short stacking energy: -101.753 Base-Backbone interact. energy: 0.252 local terms energy: -130.747793 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 5.645 (S_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: 417 Temperature: 1.250000 Total energy: -335.846086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.846086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.438092 (E_RNA) where: Base-Base interactions energy: -223.695 where: short stacking energy: -93.721 Base-Backbone interact. energy: 0.373 local terms energy: -114.116023 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -310.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.570661 (E_RNA) where: Base-Base interactions energy: -220.217 where: short stacking energy: -100.480 Base-Backbone interact. energy: -1.147 local terms energy: -92.206282 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 2.782 (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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -286.271308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.271308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675184 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -77.866 Base-Backbone interact. energy: -1.432 local terms energy: -97.321968 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -511.969503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.969503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.681433 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -125.443 Base-Backbone interact. energy: -2.553 local terms energy: -142.024953 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 2.712 (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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -449.700014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.700014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.051169 (E_RNA) where: Base-Base interactions energy: -309.553 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.376 local terms energy: -146.122284 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -427.337633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.337633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220928 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -122.438 Base-Backbone interact. energy: 4.947 local terms energy: -141.074738 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -391.997399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.997399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.928695 (E_RNA) where: Base-Base interactions energy: -270.225 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.094 local terms energy: -127.610214 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 6.931 (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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -396.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.768926 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -123.245 Base-Backbone interact. energy: 0.698 local terms energy: -127.297326 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -393.079062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.079062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378089 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -99.545 Base-Backbone interact. energy: 0.331 local terms energy: -139.423980 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -318.119352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.119352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540970 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -81.924 Base-Backbone interact. energy: 0.911 local terms energy: -110.947318 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 1.422 (S_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: 418 Temperature: 1.250000 Total energy: -311.307429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.307429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769147 (E_RNA) where: Base-Base interactions energy: -196.538 where: short stacking energy: -90.229 Base-Backbone interact. energy: -0.827 local terms energy: -121.403498 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 7.462 (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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -315.739296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.739296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.258361 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -85.479 Base-Backbone interact. energy: -1.883 local terms energy: -114.098228 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -13.884 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -299.696164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.696164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.688634 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -79.267 Base-Backbone interact. energy: -1.200 local terms energy: -108.094546 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 3.992 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -501.401477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.401477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762063 (E_RNA) where: Base-Base interactions energy: -349.727 where: short stacking energy: -126.733 Base-Backbone interact. energy: -1.749 local terms energy: -152.286700 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -467.396451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900339 (E_RNA) where: Base-Base interactions energy: -328.611 where: short stacking energy: -138.019 Base-Backbone interact. energy: -1.210 local terms energy: -143.080014 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -401.615522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.661756 (E_RNA) where: Base-Base interactions energy: -265.989 where: short stacking energy: -116.909 Base-Backbone interact. energy: 5.177 local terms energy: -141.849582 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -414.501888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.643121 (E_RNA) where: Base-Base interactions energy: -273.774 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.222 local terms energy: -139.647215 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -363.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.342315 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -113.671 Base-Backbone interact. energy: -1.617 local terms energy: -137.954734 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -26.281 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -358.519137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.895430 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -84.135 Base-Backbone interact. energy: -1.085 local terms energy: -127.004413 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -337.486064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.486064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.328885 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.537 local terms energy: -106.494599 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -331.970401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.165703 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.441 local terms energy: -132.003654 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -25.886 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -312.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.993559 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.497 local terms energy: -97.004532 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -278.438839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.976143 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -79.543 Base-Backbone interact. energy: -2.324 local terms energy: -84.038256 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 3.537 (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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -459.065408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.865316 (E_RNA) where: Base-Base interactions energy: -324.770 where: short stacking energy: -127.921 Base-Backbone interact. energy: 1.068 local terms energy: -141.162988 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 5.800 (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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -497.419255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.419255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.209699 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -134.679 Base-Backbone interact. energy: -1.473 local terms energy: -134.357068 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -427.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.837736 (E_RNA) where: Base-Base interactions energy: -296.654 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.038 local terms energy: -131.145314 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.837 (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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -384.937918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.937918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918470 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -118.416 Base-Backbone interact. energy: 0.018 local terms energy: -143.719325 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -408.028952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.028952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.887787 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.871 local terms energy: -142.676703 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.859 (S_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: 420 Temperature: 1.150000 Total energy: -338.134669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.134669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389170 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -100.941 Base-Backbone interact. energy: 0.920 local terms energy: -114.422917 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -325.790163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.790163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172135 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.388 local terms energy: -115.295241 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -325.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.900030 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -87.658 Base-Backbone interact. energy: -1.666 local terms energy: -102.799793 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -301.124849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.987545 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.361 local terms energy: -119.376553 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -13.939 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -295.581521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.581521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.258098 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.243 local terms energy: -107.702435 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 7.677 (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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -487.060361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.346501 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -138.679 Base-Backbone interact. energy: -1.232 local terms energy: -147.818858 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -492.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291283 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.343 local terms energy: -140.789965 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -437.918761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.918761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.986767 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.633 local terms energy: -136.481290 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -417.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.786992 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -124.773 Base-Backbone interact. energy: -1.702 local terms energy: -134.735306 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -390.111563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.952841 (E_RNA) where: Base-Base interactions energy: -270.938 where: short stacking energy: -134.603 Base-Backbone interact. energy: 0.976 local terms energy: -124.990179 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 4.841 (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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -337.235605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.235605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.900267 (E_RNA) where: Base-Base interactions energy: -218.240 where: short stacking energy: -86.085 Base-Backbone interact. energy: -1.326 local terms energy: -123.334074 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 5.665 (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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -320.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666973 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.534 local terms energy: -120.205416 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 5.665 (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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -324.185717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.185717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.548000 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -85.794 Base-Backbone interact. energy: 0.031 local terms energy: -116.072244 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 4.362 (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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -325.143873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.143873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.735308 (E_RNA) where: Base-Base interactions energy: -208.662 where: short stacking energy: -89.118 Base-Backbone interact. energy: -2.460 local terms energy: -114.613636 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -298.975261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.975261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.586248 (E_RNA) where: Base-Base interactions energy: -198.618 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.053 local terms energy: -109.916081 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -18.911 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -486.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190519 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.472 local terms energy: -153.816192 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 3.750 (S_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: 422 Temperature: 0.950000 Total energy: -472.901858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.901858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600353 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -125.492 Base-Backbone interact. energy: -1.756 local terms energy: -136.558672 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -450.414717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.414717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.648539 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -110.588 Base-Backbone interact. energy: 0.259 local terms energy: -136.013960 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -423.653022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.653022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.957435 (E_RNA) where: Base-Base interactions energy: -296.640 where: short stacking energy: -126.829 Base-Backbone interact. energy: 5.365 local terms energy: -132.682525 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -378.206651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209515 (E_RNA) where: Base-Base interactions energy: -242.135 where: short stacking energy: -110.249 Base-Backbone interact. energy: 0.596 local terms energy: -144.671173 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -27.765 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -352.127513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.127513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.644574 (E_RNA) where: Base-Base interactions energy: -230.329 where: short stacking energy: -98.191 Base-Backbone interact. energy: 0.401 local terms energy: -129.716670 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 7.517 (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: 422 Temperature: 1.200000 Total energy: -326.469007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756628 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -83.134 Base-Backbone interact. energy: -2.355 local terms energy: -121.282125 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -314.970000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577286 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -93.700 Base-Backbone interact. energy: 0.052 local terms energy: -112.702251 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -311.301356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218035 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.962 local terms energy: -99.362854 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -284.712293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.172068 (E_RNA) where: Base-Base interactions energy: -183.520 where: short stacking energy: -69.439 Base-Backbone interact. energy: -1.319 local terms energy: -102.332743 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 2.460 (S_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: 423 Temperature: 0.900000 Total energy: -481.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392237 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -124.485 Base-Backbone interact. energy: 0.138 local terms energy: -148.318597 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 4.619 (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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -489.167659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533683 (E_RNA) where: Base-Base interactions energy: -356.341 where: short stacking energy: -133.686 Base-Backbone interact. energy: -1.835 local terms energy: -133.357637 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -463.020099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.020099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275353 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.043 local terms energy: -128.413524 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -378.725059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.809225 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -121.041 Base-Backbone interact. energy: 0.835 local terms energy: -129.384206 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -397.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680735 (E_RNA) where: Base-Base interactions energy: -267.546 where: short stacking energy: -105.684 Base-Backbone interact. energy: -1.224 local terms energy: -128.911215 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -330.495031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.002710 (E_RNA) where: Base-Base interactions energy: -215.888 where: short stacking energy: -93.010 Base-Backbone interact. energy: -2.987 local terms energy: -118.127021 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -320.026599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.205904 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.505 local terms energy: -109.857463 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -22.302 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: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -318.780557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499363 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.564 local terms energy: -122.778467 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -321.864818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.466699 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -86.074 Base-Backbone interact. energy: -1.718 local terms energy: -105.488052 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -288.508824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.508824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.177922 (E_RNA) where: Base-Base interactions energy: -185.395 where: short stacking energy: -75.926 Base-Backbone interact. energy: -1.427 local terms energy: -106.356304 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -500.523111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890688 (E_RNA) where: Base-Base interactions energy: -362.797 where: short stacking energy: -132.856 Base-Backbone interact. energy: -3.470 local terms energy: -136.623732 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -470.847681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.847681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.366525 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -125.033 Base-Backbone interact. energy: 0.858 local terms energy: -144.971004 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -464.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264498 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -127.960 Base-Backbone interact. energy: -2.146 local terms energy: -129.859609 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -388.362801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298000 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -123.888 Base-Backbone interact. energy: -1.207 local terms energy: -134.806324 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -391.987648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.987648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282790 (E_RNA) where: Base-Base interactions energy: -261.534 where: short stacking energy: -118.085 Base-Backbone interact. energy: 3.271 local terms energy: -138.020531 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -356.744772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.744772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.407272 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -105.383 Base-Backbone interact. energy: 1.917 local terms energy: -127.830650 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 3.662 (S_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: 424 Temperature: 1.200000 Total energy: -311.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.835270 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.760 local terms energy: -125.965804 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -315.835705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.835705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.218440 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -81.035 Base-Backbone interact. energy: 0.119 local terms energy: -119.407707 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -328.751113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.751113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984809 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -85.880 Base-Backbone interact. energy: 0.530 local terms energy: -116.825764 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -298.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.164509 (E_RNA) where: Base-Base interactions energy: -199.389 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.220 local terms energy: -109.555615 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -20.890 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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -509.130108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.130108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.541863 (E_RNA) where: Base-Base interactions energy: -365.935 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.893 local terms energy: -144.713424 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -499.789153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468902 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -136.586 Base-Backbone interact. energy: -2.538 local terms energy: -151.442000 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 3.680 (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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -460.821575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.821575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365563 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.222 local terms energy: -136.886270 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -403.231101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.231101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.771601 (E_RNA) where: Base-Base interactions energy: -281.849 where: short stacking energy: -121.378 Base-Backbone interact. energy: -1.106 local terms energy: -123.817052 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -395.570083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.570083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.884798 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -114.045 Base-Backbone interact. energy: -1.723 local terms energy: -136.743351 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -350.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931478 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.600 local terms energy: -120.538383 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 4.177 (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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -343.007798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.007798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071850 (E_RNA) where: Base-Base interactions energy: -215.709 where: short stacking energy: -94.152 Base-Backbone interact. energy: -2.244 local terms energy: -128.118939 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -320.580820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.580820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222929 (E_RNA) where: Base-Base interactions energy: -209.307 where: short stacking energy: -77.012 Base-Backbone interact. energy: -0.858 local terms energy: -112.057562 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -322.017061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.049350 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -92.849 Base-Backbone interact. energy: -1.553 local terms energy: -111.753681 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -293.684152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.684152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.133197 (E_RNA) where: Base-Base interactions energy: -181.269 where: short stacking energy: -79.338 Base-Backbone interact. energy: -2.707 local terms energy: -114.157016 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 4.449 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -486.690884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937942 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -128.457 Base-Backbone interact. energy: -2.128 local terms energy: -145.258159 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -493.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795172 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -128.591 Base-Backbone interact. energy: -2.563 local terms energy: -132.267620 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -457.041111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559032 (E_RNA) where: Base-Base interactions energy: -323.351 where: short stacking energy: -121.628 Base-Backbone interact. energy: 0.897 local terms energy: -135.104685 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -398.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.887287 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.707 local terms energy: -145.627617 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 6.647 (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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -401.095511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.750399 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.866 local terms energy: -136.744143 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 3.655 (S_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: 426 Temperature: 1.150000 Total energy: -341.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232103 (E_RNA) where: Base-Base interactions energy: -218.111 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.911 local terms energy: -125.210516 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -353.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260540 (E_RNA) where: Base-Base interactions energy: -248.643 where: short stacking energy: -102.419 Base-Backbone interact. energy: -1.485 local terms energy: -109.133227 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -334.146989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197971 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.265 local terms energy: -119.468766 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -309.786437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.786437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019244 (E_RNA) where: Base-Base interactions energy: -206.913 where: short stacking energy: -87.461 Base-Backbone interact. energy: 2.299 local terms energy: -113.405638 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -311.859930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.859930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.048568 (E_RNA) where: Base-Base interactions energy: -192.018 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.996 local terms energy: -124.033841 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 5.189 (S_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: 427 Temperature: 0.900000 Total energy: -479.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793203 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -132.478 Base-Backbone interact. energy: 0.048 local terms energy: -147.650167 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -463.652243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.652243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.767311 (E_RNA) where: Base-Base interactions energy: -318.953 where: short stacking energy: -121.999 Base-Backbone interact. energy: 1.320 local terms energy: -146.134278 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -468.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.102883 (E_RNA) where: Base-Base interactions energy: -326.492 where: short stacking energy: -103.955 Base-Backbone interact. energy: 4.750 local terms energy: -149.361088 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 2.427 (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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -407.023075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.023075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.618647 (E_RNA) where: Base-Base interactions energy: -281.630 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.811 local terms energy: -131.177586 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -382.270223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810048 (E_RNA) where: Base-Base interactions energy: -244.782 where: short stacking energy: -110.947 Base-Backbone interact. energy: 0.615 local terms energy: -141.643241 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -360.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449086 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -110.723 Base-Backbone interact. energy: 0.450 local terms energy: -115.692026 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 5.760 (S_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: 427 Temperature: 1.200000 Total energy: -347.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.822086 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.743 local terms energy: -128.513068 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 5.841 (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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -317.335193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.643028 (E_RNA) where: Base-Base interactions energy: -199.166 where: short stacking energy: -80.896 Base-Backbone interact. energy: -1.348 local terms energy: -121.128998 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -318.153630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.395386 (E_RNA) where: Base-Base interactions energy: -204.451 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.368 local terms energy: -114.576651 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -316.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.554199 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.774 local terms energy: -113.513341 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -490.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.589100 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.408 local terms energy: -140.427626 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -461.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037811 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.966 local terms energy: -136.369137 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -492.746519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.746519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.825464 (E_RNA) where: Base-Base interactions energy: -357.999 where: short stacking energy: -130.347 Base-Backbone interact. energy: 2.923 local terms energy: -140.749797 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -409.584016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.584016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.529588 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.179 local terms energy: -147.212394 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 3.946 (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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -391.246796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576011 (E_RNA) where: Base-Base interactions energy: -248.239 where: short stacking energy: -101.885 Base-Backbone interact. energy: 1.459 local terms energy: -150.796196 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 6.329 (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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -373.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.943227 (E_RNA) where: Base-Base interactions energy: -251.769 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.683 local terms energy: -127.491576 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 6.888 (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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -320.209701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.628734 (E_RNA) where: Base-Base interactions energy: -222.545 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.992 local terms energy: -102.091383 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -302.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.601559 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -80.026 Base-Backbone interact. energy: 2.496 local terms energy: -106.463675 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -320.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209501 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -89.995 Base-Backbone interact. energy: 5.761 local terms energy: -125.536920 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 10.976 (S_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: 428 Temperature: 1.350000 Total energy: -301.199681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.199681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.422883 (E_RNA) where: Base-Base interactions energy: -204.868 where: short stacking energy: -84.761 Base-Backbone interact. energy: 1.644 local terms energy: -98.198457 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -498.404334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.404334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603522 (E_RNA) where: Base-Base interactions energy: -359.999 where: short stacking energy: -125.295 Base-Backbone interact. energy: 0.198 local terms energy: -145.802929 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -463.175768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.175768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.236343 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.037 local terms energy: -142.512506 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -490.240305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.240305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400133 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -124.275 Base-Backbone interact. energy: 0.525 local terms energy: -140.398336 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 2.160 (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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -398.554530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.554530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096354 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -122.212 Base-Backbone interact. energy: 0.239 local terms energy: -134.014582 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 5.542 (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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -380.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180436 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -102.084 Base-Backbone interact. energy: -1.569 local terms energy: -134.375337 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -365.867895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.867895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.183072 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -101.307 Base-Backbone interact. energy: -0.054 local terms energy: -125.859510 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -354.276663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.276663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.274836 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.602 local terms energy: -121.487252 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -332.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.625254 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.178 local terms energy: -132.349088 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -289.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.042387 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.772 local terms energy: -93.344196 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -323.432444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.049759 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -90.374 Base-Backbone interact. energy: 1.454 local terms energy: -104.427009 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -467.532773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.532773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.618031 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.068 local terms energy: -139.656854 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -465.861932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355898 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -121.732 Base-Backbone interact. energy: -1.276 local terms energy: -148.397224 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -31.206 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -489.408398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.408398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183357 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -124.271 Base-Backbone interact. energy: -1.273 local terms energy: -132.071756 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -376.916029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.916029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616558 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -105.715 Base-Backbone interact. energy: -1.279 local terms energy: -142.920915 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 4.701 (S_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: 430 Temperature: 1.100000 Total energy: -361.075889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.075889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370850 (E_RNA) where: Base-Base interactions energy: -243.114 where: short stacking energy: -103.130 Base-Backbone interact. energy: -2.253 local terms energy: -123.003580 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -359.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.452691 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -119.517 Base-Backbone interact. energy: 1.929 local terms energy: -128.556886 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -326.974344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.397294 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -79.770 Base-Backbone interact. energy: 0.163 local terms energy: -109.336095 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -350.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614716 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -106.692 Base-Backbone interact. energy: -1.337 local terms energy: -119.450957 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -305.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583459 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.637 local terms energy: -108.613787 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -296.938317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.938317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.312460 (E_RNA) where: Base-Base interactions energy: -196.358 where: short stacking energy: -84.844 Base-Backbone interact. energy: 0.728 local terms energy: -105.682345 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -475.339808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.339808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535113 (E_RNA) where: Base-Base interactions energy: -322.337 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.738 local terms energy: -152.459634 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -487.251605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842235 (E_RNA) where: Base-Base interactions energy: -354.250 where: short stacking energy: -139.486 Base-Backbone interact. energy: -2.166 local terms energy: -131.425964 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -464.152051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.152051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923824 (E_RNA) where: Base-Base interactions energy: -332.977 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.121 local terms energy: -137.825736 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 6.772 (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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -392.939108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.883765 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.662 local terms energy: -138.371764 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 4.945 (S_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: 431 Temperature: 1.100000 Total energy: -368.389504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.389504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.206016 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.963 local terms energy: -132.519607 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 5.817 (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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -343.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.476508 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.822 local terms energy: -123.092523 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -334.535311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.163503 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.458 local terms energy: -109.244163 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -329.875211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100356 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -88.214 Base-Backbone interact. energy: 3.220 local terms energy: -120.782407 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 5.225 (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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -315.885530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.572315 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.153 local terms energy: -120.059240 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -299.492327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.219702 (E_RNA) where: Base-Base interactions energy: -187.015 where: short stacking energy: -77.374 Base-Backbone interact. energy: -1.820 local terms energy: -116.383785 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 5.727 (S_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: 432 Temperature: 0.900000 Total energy: -493.649461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976875 (E_RNA) where: Base-Base interactions energy: -343.881 where: short stacking energy: -130.229 Base-Backbone interact. energy: -2.605 local terms energy: -147.491404 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -466.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023796 (E_RNA) where: Base-Base interactions energy: -323.968 where: short stacking energy: -137.212 Base-Backbone interact. energy: -1.054 local terms energy: -142.001471 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -432.151919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.151919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.968972 (E_RNA) where: Base-Base interactions energy: -301.761 where: short stacking energy: -109.607 Base-Backbone interact. energy: -3.898 local terms energy: -133.310022 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -396.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.058683 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -114.363 Base-Backbone interact. energy: 3.851 local terms energy: -149.029564 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -362.278211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.278211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.749641 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -117.451 Base-Backbone interact. energy: 1.313 local terms energy: -134.326446 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -342.245399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.067156 (E_RNA) where: Base-Base interactions energy: -236.169 where: short stacking energy: -92.648 Base-Backbone interact. energy: 3.683 local terms energy: -113.580933 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 3.822 (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: 432 Temperature: 1.200000 Total energy: -335.273700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.273700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.018771 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -93.549 Base-Backbone interact. energy: -1.832 local terms energy: -116.716839 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 7.745 (S_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: 432 Temperature: 1.250000 Total energy: -307.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.947201 (E_RNA) where: Base-Base interactions energy: -190.280 where: short stacking energy: -76.368 Base-Backbone interact. energy: -1.008 local terms energy: -117.659039 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 1.225 (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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -307.329025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.329025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.319949 (E_RNA) where: Base-Base interactions energy: -198.100 where: short stacking energy: -84.950 Base-Backbone interact. energy: -0.662 local terms energy: -109.558679 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -292.630927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.630927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317184 (E_RNA) where: Base-Base interactions energy: -197.585 where: short stacking energy: -88.505 Base-Backbone interact. energy: -1.947 local terms energy: -95.784639 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 2.686 (S_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: 433 Temperature: 0.900000 Total energy: -502.805687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.994598 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -130.349 Base-Backbone interact. energy: -1.901 local terms energy: -136.460506 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -468.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.304059 (E_RNA) where: Base-Base interactions energy: -326.695 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.725 local terms energy: -140.883797 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -413.827822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.343245 (E_RNA) where: Base-Base interactions energy: -284.407 where: short stacking energy: -112.112 Base-Backbone interact. energy: -1.591 local terms energy: -130.344899 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 2.515 (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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -398.713166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907422 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.745 local terms energy: -149.970417 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 3.194 (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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -341.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.521631 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -101.302 Base-Backbone interact. energy: 0.891 local terms energy: -108.162984 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -367.826758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.954680 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.965 local terms energy: -120.439614 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -347.433634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.186819 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.935 local terms energy: -124.332552 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -29.416 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -315.392676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.392676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.349538 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -89.212 Base-Backbone interact. energy: 0.576 local terms energy: -107.621883 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -310.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.175561 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -82.488 Base-Backbone interact. energy: 3.550 local terms energy: -120.239146 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -288.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500186 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -71.371 Base-Backbone interact. energy: -1.716 local terms energy: -115.399229 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 3.148 (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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -494.824071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.215223 (E_RNA) where: Base-Base interactions energy: -353.655 where: short stacking energy: -135.219 Base-Backbone interact. energy: -1.354 local terms energy: -140.205989 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -469.857372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.857372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.995027 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -129.893 Base-Backbone interact. energy: 2.086 local terms energy: -140.424220 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -423.311356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.311356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.818729 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.275 local terms energy: -135.425477 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -396.348792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136742 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.841 local terms energy: -127.028031 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 4.788 (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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -386.691620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.691620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.782094 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.932 local terms energy: -128.448975 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -351.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792815 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -110.732 Base-Backbone interact. energy: 0.283 local terms energy: -129.470482 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -354.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.995647 (E_RNA) where: Base-Base interactions energy: -232.784 where: short stacking energy: -87.520 Base-Backbone interact. energy: 1.059 local terms energy: -130.270296 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -303.141915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.141915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.615220 (E_RNA) where: Base-Base interactions energy: -204.525 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.486 local terms energy: -105.604840 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -322.147951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.147951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193468 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -87.461 Base-Backbone interact. energy: 1.398 local terms energy: -111.655673 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 7.046 (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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -303.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.189825 (E_RNA) where: Base-Base interactions energy: -184.948 where: short stacking energy: -77.579 Base-Backbone interact. energy: 0.428 local terms energy: -120.669610 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -505.632954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749169 (E_RNA) where: Base-Base interactions energy: -363.428 where: short stacking energy: -135.382 Base-Backbone interact. energy: -1.155 local terms energy: -141.166744 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -448.003059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.234885 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.761 local terms energy: -143.207360 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -468.339396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.339396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708167 (E_RNA) where: Base-Base interactions energy: -331.214 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.754 local terms energy: -136.740355 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -386.462721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.462721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.339348 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -107.942 Base-Backbone interact. energy: 0.313 local terms energy: -132.882383 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -370.014267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009716 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.936 local terms energy: -122.535519 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 3.995 (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: 435 Temperature: 1.150000 Total energy: -365.053929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.571056 (E_RNA) where: Base-Base interactions energy: -244.967 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.496 local terms energy: -121.108266 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 1.517 (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: 435 Temperature: 1.200000 Total energy: -353.687722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.233096 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.985 local terms energy: -115.361135 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -332.269651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.269651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.482146 (E_RNA) where: Base-Base interactions energy: -218.405 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.326 local terms energy: -121.751487 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 8.212 (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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -300.917764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.917764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.849526 (E_RNA) where: Base-Base interactions energy: -197.248 where: short stacking energy: -81.704 Base-Backbone interact. energy: -1.273 local terms energy: -104.328551 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 1.932 (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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -300.794836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.794836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.539197 (E_RNA) where: Base-Base interactions energy: -188.707 where: short stacking energy: -70.507 Base-Backbone interact. energy: 0.945 local terms energy: -117.776617 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -503.595411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.916307 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -132.851 Base-Backbone interact. energy: -2.960 local terms energy: -143.471291 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -443.202764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.202764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.984779 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.849 local terms energy: -144.779940 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -29.689 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -468.186849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.186849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.375220 (E_RNA) where: Base-Base interactions energy: -334.919 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.509 local terms energy: -132.946643 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -401.558627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.465876 (E_RNA) where: Base-Base interactions energy: -264.559 where: short stacking energy: -119.318 Base-Backbone interact. energy: 0.624 local terms energy: -143.530133 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -381.484883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.484883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494576 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.151 local terms energy: -128.391034 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -359.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.187584 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.897 local terms energy: -132.323148 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 3.032 (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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -329.456646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.456646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983656 (E_RNA) where: Base-Base interactions energy: -211.659 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.718 local terms energy: -122.606510 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 5.527 (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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -321.307587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846414 (E_RNA) where: Base-Base interactions energy: -215.544 where: short stacking energy: -98.187 Base-Backbone interact. energy: -1.253 local terms energy: -109.049925 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 4.539 (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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -340.992488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.992488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.188376 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.135 local terms energy: -118.614370 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -23.797 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -294.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.694606 (E_RNA) where: Base-Base interactions energy: -181.249 where: short stacking energy: -72.160 Base-Backbone interact. energy: -1.079 local terms energy: -113.366474 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 1.553 (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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -501.698867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112574 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -139.576 Base-Backbone interact. energy: 2.449 local terms energy: -133.524278 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -467.511125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.511125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417447 (E_RNA) where: Base-Base interactions energy: -319.261 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.437 local terms energy: -148.720042 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -439.399028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264807 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.933 local terms energy: -136.360711 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -383.254311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417431 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -99.047 Base-Backbone interact. energy: -1.669 local terms energy: -148.451822 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -380.476503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200693 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -120.298 Base-Backbone interact. energy: 3.361 local terms energy: -133.385812 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 5.724 (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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -374.652324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547087 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -121.649 Base-Backbone interact. energy: -2.340 local terms energy: -124.212855 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -314.569206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.432680 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -93.822 Base-Backbone interact. energy: -2.469 local terms energy: -103.391654 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -345.489551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.489551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407931 (E_RNA) where: Base-Base interactions energy: -224.071 where: short stacking energy: -98.315 Base-Backbone interact. energy: -1.464 local terms energy: -125.873540 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -301.151338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.704494 (E_RNA) where: Base-Base interactions energy: -186.477 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.654 local terms energy: -115.573479 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -301.510444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.510444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.667056 (E_RNA) where: Base-Base interactions energy: -202.016 where: short stacking energy: -81.759 Base-Backbone interact. energy: 3.550 local terms energy: -106.201444 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 3.157 (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: 438 Temperature: 0.900000 Total energy: -521.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248487 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.208 local terms energy: -148.562574 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.965 (S_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: 438 Temperature: 0.950000 Total energy: -443.212167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.212167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.329478 (E_RNA) where: Base-Base interactions energy: -311.860 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.822 local terms energy: -130.646870 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -437.595731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.595731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.792430 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.007 local terms energy: -143.950614 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 3.197 (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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -392.019087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.701778 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -107.630 Base-Backbone interact. energy: 0.115 local terms energy: -141.382737 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -379.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067373 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -106.045 Base-Backbone interact. energy: -1.453 local terms energy: -124.996536 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -364.867734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.867734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833773 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -106.964 Base-Backbone interact. energy: -1.081 local terms energy: -119.866760 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -334.358754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674648 (E_RNA) where: Base-Base interactions energy: -216.354 where: short stacking energy: -98.917 Base-Backbone interact. energy: -2.022 local terms energy: -120.298551 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -309.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.721111 (E_RNA) where: Base-Base interactions energy: -206.483 where: short stacking energy: -91.133 Base-Backbone interact. energy: 1.165 local terms energy: -111.402321 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -311.110645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.110645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.932055 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -85.529 Base-Backbone interact. energy: -1.982 local terms energy: -104.426814 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 3.821 (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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -288.333352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.693629 (E_RNA) where: Base-Base interactions energy: -181.615 where: short stacking energy: -82.801 Base-Backbone interact. energy: -2.921 local terms energy: -106.157797 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 2.360 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -501.018470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.191005 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -136.225 Base-Backbone interact. energy: 2.468 local terms energy: -136.020296 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -442.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404862 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.044 local terms energy: -144.715002 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 4.639 (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: 439 Temperature: 1.000000 Total energy: -435.432946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.432946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.224369 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -118.076 Base-Backbone interact. energy: -1.203 local terms energy: -135.152951 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -397.550966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.550966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.141282 (E_RNA) where: Base-Base interactions energy: -261.238 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.578 local terms energy: -143.325033 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 7.590 (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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -361.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046077 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -97.900 Base-Backbone interact. energy: 0.245 local terms energy: -134.247115 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -370.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.395150 (E_RNA) where: Base-Base interactions energy: -251.411 where: short stacking energy: -106.088 Base-Backbone interact. energy: 0.021 local terms energy: -119.005096 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -357.469788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.469788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658974 (E_RNA) where: Base-Base interactions energy: -239.159 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.394 local terms energy: -124.106495 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -337.836829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.551354 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -101.752 Base-Backbone interact. energy: 0.737 local terms energy: -119.532344 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -296.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.374660 (E_RNA) where: Base-Base interactions energy: -203.258 where: short stacking energy: -90.025 Base-Backbone interact. energy: 1.877 local terms energy: -97.993907 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -297.646369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.646369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.891951 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.242 local terms energy: -98.340068 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -505.879501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191840 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -134.003 Base-Backbone interact. energy: 0.178 local terms energy: -143.879822 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -434.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054135 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.908 local terms energy: -144.399875 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 6.689 (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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -437.869715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.528471 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -112.033 Base-Backbone interact. energy: -0.162 local terms energy: -136.732171 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -374.539262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.627618 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.891 local terms energy: -126.098261 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 4.088 (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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -371.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.334713 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -94.753 Base-Backbone interact. energy: -1.063 local terms energy: -138.451819 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -356.901387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.911456 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -110.786 Base-Backbone interact. energy: 0.051 local terms energy: -135.215498 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -332.332062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.736398 (E_RNA) where: Base-Base interactions energy: -217.096 where: short stacking energy: -90.512 Base-Backbone interact. energy: -1.213 local terms energy: -116.427825 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -319.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.054071 (E_RNA) where: Base-Base interactions energy: -204.159 where: short stacking energy: -90.529 Base-Backbone interact. energy: 2.936 local terms energy: -120.830469 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -305.646041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.646041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.663037 (E_RNA) where: Base-Base interactions energy: -192.969 where: short stacking energy: -76.200 Base-Backbone interact. energy: -3.046 local terms energy: -111.648091 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -305.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.960771 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.218 local terms energy: -100.860007 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -503.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.031884 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -130.319 Base-Backbone interact. energy: 1.449 local terms energy: -143.024156 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -462.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316113 (E_RNA) where: Base-Base interactions energy: -322.569 where: short stacking energy: -124.358 Base-Backbone interact. energy: -1.580 local terms energy: -138.167336 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -420.515907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918884 (E_RNA) where: Base-Base interactions energy: -276.081 where: short stacking energy: -106.539 Base-Backbone interact. energy: -1.932 local terms energy: -145.905950 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -399.084255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.847867 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -124.339 Base-Backbone interact. energy: -1.410 local terms energy: -131.637880 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 5.764 (S_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: 441 Temperature: 1.100000 Total energy: -381.017087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.997464 (E_RNA) where: Base-Base interactions energy: -258.643 where: short stacking energy: -98.179 Base-Backbone interact. energy: 0.700 local terms energy: -125.055150 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -358.192445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.192445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851775 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.269 local terms energy: -112.372939 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -345.978555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.978555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207642 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -96.413 Base-Backbone interact. energy: 0.845 local terms energy: -123.542776 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 1.229 (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: 441 Temperature: 1.250000 Total energy: -327.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066846 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.891 local terms energy: -110.194469 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 8.225 (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: 441 Temperature: 1.300000 Total energy: -308.113816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.113816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.268924 (E_RNA) where: Base-Base interactions energy: -205.527 where: short stacking energy: -91.780 Base-Backbone interact. energy: 0.967 local terms energy: -104.708686 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -296.986972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.986972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.234061 (E_RNA) where: Base-Base interactions energy: -194.937 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.117 local terms energy: -102.180224 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -497.482400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804417 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -136.996 Base-Backbone interact. energy: 3.099 local terms energy: -148.562360 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -457.442262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.442262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.688170 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.496 local terms energy: -144.308082 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.246 (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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -407.027878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.775339 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -119.392 Base-Backbone interact. energy: -1.086 local terms energy: -152.972362 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -421.431188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652472 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.278 local terms energy: -144.474374 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -383.935121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.935121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.842268 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -86.156 Base-Backbone interact. energy: 0.792 local terms energy: -133.225668 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -347.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.794245 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.511 local terms energy: -111.152280 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -333.306763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.306763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.821963 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -88.471 Base-Backbone interact. energy: 0.939 local terms energy: -111.535371 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -326.856230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.856230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926707 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -91.528 Base-Backbone interact. energy: -1.063 local terms energy: -111.072607 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 1.070 (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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -307.555008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.094794 (E_RNA) where: Base-Base interactions energy: -202.434 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.424 local terms energy: -106.237339 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -316.782690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.782690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244174 (E_RNA) where: Base-Base interactions energy: -206.476 where: short stacking energy: -79.037 Base-Backbone interact. energy: 2.500 local terms energy: -114.268307 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 1.461 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -516.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938047 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -137.178 Base-Backbone interact. energy: -1.069 local terms energy: -144.508392 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -447.384955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.384955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.908495 (E_RNA) where: Base-Base interactions energy: -317.304 where: short stacking energy: -130.438 Base-Backbone interact. energy: -1.113 local terms energy: -129.491138 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -418.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.566942 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -136.289 Base-Backbone interact. energy: 0.593 local terms energy: -131.648542 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -428.675463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.675463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.014472 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -114.302 Base-Backbone interact. energy: 2.136 local terms energy: -137.869912 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 5.339 (S_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: 443 Temperature: 1.100000 Total energy: -411.607028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.607028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997181 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.150 local terms energy: -122.772641 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 1.390 (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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -347.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.410432 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.483 local terms energy: -122.823416 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -356.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.944876 (E_RNA) where: Base-Base interactions energy: -231.589 where: short stacking energy: -99.344 Base-Backbone interact. energy: 4.610 local terms energy: -129.965621 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -339.271573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908254 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -93.988 Base-Backbone interact. energy: -2.693 local terms energy: -122.990254 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -298.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.752778 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.227 local terms energy: -97.334857 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 1.888 (S_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: 443 Temperature: 1.350000 Total energy: -305.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.204926 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -89.182 Base-Backbone interact. energy: 1.720 local terms energy: -100.269452 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -527.222156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731569 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -141.369 Base-Backbone interact. energy: 0.721 local terms energy: -145.492292 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -451.963332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.963332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.166557 (E_RNA) where: Base-Base interactions energy: -315.532 where: short stacking energy: -120.960 Base-Backbone interact. energy: -1.914 local terms energy: -134.720641 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -421.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.363953 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -114.714 Base-Backbone interact. energy: -1.471 local terms energy: -132.227802 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -399.698151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.698151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660889 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -121.929 Base-Backbone interact. energy: -1.647 local terms energy: -144.426835 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 6.963 (S_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: 444 Temperature: 1.100000 Total energy: -364.267023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.267023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026761 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -114.686 Base-Backbone interact. energy: 0.789 local terms energy: -121.905645 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.760 (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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -378.361349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.696452 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.219 local terms energy: -132.126255 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -349.313761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.313761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.792325 (E_RNA) where: Base-Base interactions energy: -244.417 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.570 local terms energy: -104.805775 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -339.780287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.780287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.191063 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.408 local terms energy: -124.695951 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -317.576172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.576172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.225573 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -98.037 Base-Backbone interact. energy: 1.770 local terms energy: -110.085814 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -292.245274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.245274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.562010 (E_RNA) where: Base-Base interactions energy: -185.100 where: short stacking energy: -77.585 Base-Backbone interact. energy: 1.321 local terms energy: -109.782367 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -523.898607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202749 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.256 local terms energy: -148.595538 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -438.703167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.703167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.813136 (E_RNA) where: Base-Base interactions energy: -296.249 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.866 local terms energy: -142.698456 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 1.110 (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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -417.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.406701 (E_RNA) where: Base-Base interactions energy: -284.581 where: short stacking energy: -116.345 Base-Backbone interact. energy: -1.389 local terms energy: -139.436577 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -394.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.118533 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -117.771 Base-Backbone interact. energy: 3.754 local terms energy: -131.552478 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 6.685 (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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -368.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.497602 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.779 local terms energy: -133.656339 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 3.522 (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: 445 Temperature: 1.150000 Total energy: -391.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585437 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.822 local terms energy: -125.525005 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.837 (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: 445 Temperature: 1.200000 Total energy: -348.182488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.898107 (E_RNA) where: Base-Base interactions energy: -229.387 where: short stacking energy: -98.937 Base-Backbone interact. energy: 0.300 local terms energy: -120.811234 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 1.716 (S_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: 445 Temperature: 1.250000 Total energy: -321.173793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.173793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.828423 (E_RNA) where: Base-Base interactions energy: -216.399 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.901 local terms energy: -105.528859 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 1.655 (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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -320.551939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.551939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928881 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -86.949 Base-Backbone interact. energy: -2.533 local terms energy: -108.283441 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -294.131140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.647674 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -71.384 Base-Backbone interact. energy: 1.321 local terms energy: -101.082810 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -501.703735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.703735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.447745 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -129.400 Base-Backbone interact. energy: 2.015 local terms energy: -150.129475 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 2.744 (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: 446 Temperature: 0.950000 Total energy: -444.065818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.796549 (E_RNA) where: Base-Base interactions energy: -301.522 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.894 local terms energy: -142.381000 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -413.976812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.577670 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -117.766 Base-Backbone interact. energy: 1.402 local terms energy: -146.079267 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 5.601 (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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -398.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751656 (E_RNA) where: Base-Base interactions energy: -267.111 where: short stacking energy: -123.378 Base-Backbone interact. energy: -1.396 local terms energy: -134.244055 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 4.595 (S_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: 446 Temperature: 1.100000 Total energy: -359.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.891619 (E_RNA) where: Base-Base interactions energy: -237.998 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.639 local terms energy: -123.255334 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 2.889 (S_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: 446 Temperature: 1.150000 Total energy: -360.312952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.312952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274859 (E_RNA) where: Base-Base interactions energy: -238.589 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.089 local terms energy: -129.596285 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -334.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.929563 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.602 local terms energy: -127.635999 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -335.402823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521758 (E_RNA) where: Base-Base interactions energy: -217.840 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.842 local terms energy: -119.839705 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -316.153603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.153603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.995577 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.347 local terms energy: -119.331755 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -329.890389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.590789 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -99.301 Base-Backbone interact. energy: 2.469 local terms energy: -132.387993 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -521.903516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728847 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.230 local terms energy: -139.873613 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 1.825 (S_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: 447 Temperature: 0.950000 Total energy: -443.878656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.878656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.559259 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.185 local terms energy: -138.895785 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 5.681 (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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -437.474972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.474972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.904972 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -131.336 Base-Backbone interact. energy: 1.333 local terms energy: -121.626648 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -403.499722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.499722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152719 (E_RNA) where: Base-Base interactions energy: -273.732 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.441 local terms energy: -134.979690 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 5.653 (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: 447 Temperature: 1.100000 Total energy: -356.895465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.895465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.884760 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -110.239 Base-Backbone interact. energy: -1.378 local terms energy: -140.091090 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 6.989 (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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -358.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.318923 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -109.915 Base-Backbone interact. energy: 1.374 local terms energy: -113.445234 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -322.256069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.256069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902009 (E_RNA) where: Base-Base interactions energy: -212.305 where: short stacking energy: -92.492 Base-Backbone interact. energy: -0.192 local terms energy: -110.404942 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -308.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754293 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -80.048 Base-Backbone interact. energy: -0.543 local terms energy: -114.084371 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 3.042 (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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -304.358811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.358811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.856677 (E_RNA) where: Base-Base interactions energy: -202.893 where: short stacking energy: -94.719 Base-Backbone interact. energy: -1.213 local terms energy: -104.750658 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 4.498 (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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -308.721880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.598306 (E_RNA) where: Base-Base interactions energy: -222.859 where: short stacking energy: -98.692 Base-Backbone interact. energy: -0.319 local terms energy: -98.420295 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 12.876 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -516.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637254 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -142.432 Base-Backbone interact. energy: 0.276 local terms energy: -151.750431 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -440.477804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746402 (E_RNA) where: Base-Base interactions energy: -305.256 where: short stacking energy: -133.398 Base-Backbone interact. energy: -1.344 local terms energy: -138.146571 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -427.644762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.644762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.148051 (E_RNA) where: Base-Base interactions energy: -296.348 where: short stacking energy: -114.752 Base-Backbone interact. energy: 1.163 local terms energy: -132.962634 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -403.860196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.860196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.002425 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.251 local terms energy: -141.399573 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -361.176603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.176603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.703670 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.765 local terms energy: -114.236349 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -353.489515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.688335 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -97.775 Base-Backbone interact. energy: 1.520 local terms energy: -126.636978 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -318.732287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.732287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973968 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.059 local terms energy: -120.179493 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -350.027070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.027070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.539140 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -91.595 Base-Backbone interact. energy: -2.644 local terms energy: -119.641432 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -294.128924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.134297 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -90.580 Base-Backbone interact. energy: -1.614 local terms energy: -94.835168 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -299.089591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446831 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.251 local terms energy: -105.077432 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 6.357 (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: 449 Temperature: 0.900000 Total energy: -515.080205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658534 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -135.867 Base-Backbone interact. energy: -2.204 local terms energy: -150.485648 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 2.578 (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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -417.405016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.405016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.941051 (E_RNA) where: Base-Base interactions energy: -281.899 where: short stacking energy: -120.829 Base-Backbone interact. energy: -1.457 local terms energy: -134.584287 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -432.762937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.586170 (E_RNA) where: Base-Base interactions energy: -294.720 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.649 local terms energy: -143.217078 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 5.823 (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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -360.740333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.740333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.075681 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -95.397 Base-Backbone interact. energy: -2.068 local terms energy: -127.351437 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 4.335 (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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -399.274425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.274425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.238108 (E_RNA) where: Base-Base interactions energy: -267.807 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.357 local terms energy: -137.787761 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 5.964 (S_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: 449 Temperature: 1.150000 Total energy: -356.523875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.114428 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -99.457 Base-Backbone interact. energy: 1.143 local terms energy: -132.514398 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 3.591 (S_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: 449 Temperature: 1.200000 Total energy: -340.192372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.192372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.851098 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -100.761 Base-Backbone interact. energy: 0.440 local terms energy: -110.993175 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -322.215830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.215830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.104740 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.698 local terms energy: -114.614330 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 4.889 (S_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: 449 Temperature: 1.300000 Total energy: -336.309864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.309864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.905304 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -83.978 Base-Backbone interact. energy: 0.051 local terms energy: -107.084113 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -307.392956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.392956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.524971 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.834 local terms energy: -87.893756 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -499.820631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.274661 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.034 local terms energy: -144.323399 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 2.454 (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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -447.449068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.449068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764474 (E_RNA) where: Base-Base interactions energy: -298.311 where: short stacking energy: -135.052 Base-Backbone interact. energy: -1.151 local terms energy: -148.302508 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -440.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.506439 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -129.196 Base-Backbone interact. energy: -1.207 local terms energy: -144.865152 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -367.854417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.379706 (E_RNA) where: Base-Base interactions energy: -236.687 where: short stacking energy: -98.269 Base-Backbone interact. energy: -1.438 local terms energy: -130.254216 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -366.584168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963279 (E_RNA) where: Base-Base interactions energy: -244.436 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.283 local terms energy: -130.245023 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -361.799217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.170552 (E_RNA) where: Base-Base interactions energy: -244.836 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.308 local terms energy: -120.026894 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -319.150251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.860716 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -91.231 Base-Backbone interact. energy: 1.270 local terms energy: -115.619036 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 3.710 (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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -336.198724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442416 (E_RNA) where: Base-Base interactions energy: -234.511 where: short stacking energy: -87.541 Base-Backbone interact. energy: -1.938 local terms energy: -99.993178 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -299.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.417457 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.485 local terms energy: -104.260791 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -315.094160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.094160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.019638 (E_RNA) where: Base-Base interactions energy: -218.642 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.407 local terms energy: -96.969943 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.925 (S_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: 451 Temperature: 0.900000 Total energy: -499.649151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.214020 (E_RNA) where: Base-Base interactions energy: -352.362 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.575 local terms energy: -149.277090 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.565 (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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -427.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.772103 (E_RNA) where: Base-Base interactions energy: -300.008 where: short stacking energy: -112.279 Base-Backbone interact. energy: -2.457 local terms energy: -132.307190 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 6.788 (S_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: 451 Temperature: 1.000000 Total energy: -427.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.978766 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.337 local terms energy: -144.737509 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -392.988352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.988352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344684 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -117.118 Base-Backbone interact. energy: 2.635 local terms energy: -139.318039 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -371.293032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534820 (E_RNA) where: Base-Base interactions energy: -233.084 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.533 local terms energy: -138.918645 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -367.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994657 (E_RNA) where: Base-Base interactions energy: -247.927 where: short stacking energy: -118.739 Base-Backbone interact. energy: -1.092 local terms energy: -124.976368 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 6.954 (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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -370.308556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470473 (E_RNA) where: Base-Base interactions energy: -254.504 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.503 local terms energy: -123.463766 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 8.162 (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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -313.087097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761642 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -77.236 Base-Backbone interact. energy: -1.115 local terms energy: -114.363330 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 6.675 (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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -309.334459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373967 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -84.272 Base-Backbone interact. energy: -1.180 local terms energy: -113.460190 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 4.040 (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: 451 Temperature: 1.350000 Total energy: -299.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924331 (E_RNA) where: Base-Base interactions energy: -191.607 where: short stacking energy: -79.861 Base-Backbone interact. energy: 3.230 local terms energy: -113.546841 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 2.734 (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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -499.354713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937918 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -124.055 Base-Backbone interact. energy: -1.572 local terms energy: -142.125914 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 2.583 (S_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: 452 Temperature: 0.950000 Total energy: -442.878777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.878777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.727208 (E_RNA) where: Base-Base interactions energy: -306.830 where: short stacking energy: -119.616 Base-Backbone interact. energy: 0.751 local terms energy: -142.648402 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 5.848 (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: 452 Temperature: 1.000000 Total energy: -422.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.312236 (E_RNA) where: Base-Base interactions energy: -284.257 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.323 local terms energy: -138.732499 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -399.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.228763 (E_RNA) where: Base-Base interactions energy: -254.426 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.486 local terms energy: -146.316733 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -367.570311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.928608 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -95.779 Base-Backbone interact. energy: -0.054 local terms energy: -138.057947 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -350.182461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.176564 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.459 local terms energy: -128.971022 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -367.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.306578 (E_RNA) where: Base-Base interactions energy: -252.920 where: short stacking energy: -110.094 Base-Backbone interact. energy: 4.593 local terms energy: -122.979472 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -332.334934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.956079 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -99.590 Base-Backbone interact. energy: -1.860 local terms energy: -119.129435 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -27.777 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -306.242455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.242455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.364901 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.168 local terms energy: -110.345479 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -292.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470021 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -87.098 Base-Backbone interact. energy: -1.073 local terms energy: -104.090137 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -503.248546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120188 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.374 local terms energy: -144.736924 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -439.051666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857157 (E_RNA) where: Base-Base interactions energy: -294.988 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.325 local terms energy: -152.543994 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.775 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -415.375044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780470 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.245 local terms energy: -129.362786 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -380.012835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.388414 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.519 local terms energy: -129.141149 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -382.216541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.477069 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.170 local terms energy: -138.610767 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -367.264453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900623 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -95.054 Base-Backbone interact. energy: 3.830 local terms energy: -135.137805 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -353.308365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.308365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304417 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.765 local terms energy: -128.217727 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -320.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484953 (E_RNA) where: Base-Base interactions energy: -213.702 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.109 local terms energy: -113.674437 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 6.555 (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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -303.694152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.694152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261685 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -85.046 Base-Backbone interact. energy: -1.378 local terms energy: -99.797002 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -282.161092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.161092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439849 (E_RNA) where: Base-Base interactions energy: -176.358 where: short stacking energy: -70.159 Base-Backbone interact. energy: -0.578 local terms energy: -105.503107 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -511.777253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.777253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814882 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -134.361 Base-Backbone interact. energy: 1.292 local terms energy: -142.056073 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 2.038 (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: 454 Temperature: 0.950000 Total energy: -461.957151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.957151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580145 (E_RNA) where: Base-Base interactions energy: -302.347 where: short stacking energy: -131.472 Base-Backbone interact. energy: -1.069 local terms energy: -164.163651 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 5.623 (S_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: 454 Temperature: 1.000000 Total energy: -412.412683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.412683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.540792 (E_RNA) where: Base-Base interactions energy: -280.796 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.009 local terms energy: -134.735852 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -401.630451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.749725 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.269 local terms energy: -137.389363 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -366.666460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.666460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.557696 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -121.105 Base-Backbone interact. energy: -2.029 local terms energy: -114.922749 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 2.891 (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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -353.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.695388 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.990 local terms energy: -122.912121 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -341.008239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.648021 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -103.826 Base-Backbone interact. energy: 1.594 local terms energy: -121.655519 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -332.949552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.949552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981210 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -94.910 Base-Backbone interact. energy: -1.338 local terms energy: -120.850432 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 6.032 (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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -309.554405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.554405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.648197 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -86.330 Base-Backbone interact. energy: 1.526 local terms energy: -118.485834 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -303.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362553 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.325 local terms energy: -110.093851 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 6.657 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -497.625508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.625508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604287 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -137.577 Base-Backbone interact. energy: -1.347 local terms energy: -130.751153 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 1.979 (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: 455 Temperature: 0.950000 Total energy: -463.432639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541950 (E_RNA) where: Base-Base interactions energy: -324.980 where: short stacking energy: -128.708 Base-Backbone interact. energy: -2.757 local terms energy: -141.804911 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -396.593188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.593188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.274010 (E_RNA) where: Base-Base interactions energy: -274.592 where: short stacking energy: -106.048 Base-Backbone interact. energy: 0.289 local terms energy: -123.970994 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -379.671126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.671126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.659573 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.709 local terms energy: -131.339045 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 6.988 (S_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: 455 Temperature: 1.100000 Total energy: -383.217389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387516 (E_RNA) where: Base-Base interactions energy: -246.986 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.370 local terms energy: -136.032061 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -368.578875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.578875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710787 (E_RNA) where: Base-Base interactions energy: -245.871 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.722 local terms energy: -127.117739 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 5.132 (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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -340.313518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224319 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.114 local terms energy: -126.348160 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -329.403829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.048088 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.109 local terms energy: -108.707675 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -303.998078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.998078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.665196 (E_RNA) where: Base-Base interactions energy: -198.646 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.987 local terms energy: -109.031848 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -303.803461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.803461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651748 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -80.509 Base-Backbone interact. energy: -1.433 local terms energy: -100.012919 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 6.848 (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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -462.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708178 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -129.351 Base-Backbone interact. energy: -1.831 local terms energy: -145.884385 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.632 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -508.832155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.832155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333964 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.147 local terms energy: -138.233646 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 2.502 (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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -389.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.608529 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -114.254 Base-Backbone interact. energy: -1.181 local terms energy: -137.715004 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -373.215288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712180 (E_RNA) where: Base-Base interactions energy: -244.708 where: short stacking energy: -116.262 Base-Backbone interact. energy: -1.577 local terms energy: -128.427020 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 1.497 (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: 456 Temperature: 1.100000 Total energy: -393.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.225873 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -108.270 Base-Backbone interact. energy: 3.332 local terms energy: -125.570116 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -366.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940025 (E_RNA) where: Base-Base interactions energy: -243.162 where: short stacking energy: -119.516 Base-Backbone interact. energy: 0.368 local terms energy: -132.145978 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -28.545 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -343.586331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.586331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.069832 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.145 local terms energy: -106.543087 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -337.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.376565 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -87.047 Base-Backbone interact. energy: -0.024 local terms energy: -124.330781 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -311.271626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.271626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003043 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -78.716 Base-Backbone interact. energy: -1.245 local terms energy: -102.591894 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -283.182486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.182486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.897957 (E_RNA) where: Base-Base interactions energy: -184.066 where: short stacking energy: -78.742 Base-Backbone interact. energy: 1.255 local terms energy: -103.086785 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -470.163744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.437982 (E_RNA) where: Base-Base interactions energy: -329.349 where: short stacking energy: -134.344 Base-Backbone interact. energy: -1.723 local terms energy: -146.366134 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -496.591981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903420 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.235 local terms energy: -151.082712 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 2.311 (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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -431.611656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.611656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.340143 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.862 local terms energy: -151.087502 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 7.728 (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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -390.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758278 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.189 local terms energy: -133.113646 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -370.651503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041710 (E_RNA) where: Base-Base interactions energy: -240.514 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.461 local terms energy: -132.066937 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -359.859684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314704 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -107.991 Base-Backbone interact. energy: 4.817 local terms energy: -121.678227 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -351.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764427 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.692 local terms energy: -118.292873 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -321.324395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.324395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.915690 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.980 local terms energy: -110.159345 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -340.474152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.474152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.550311 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.478 local terms energy: -119.784667 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 1.076 (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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -301.696400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.696400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.926843 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.755 local terms energy: -102.473968 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -493.327690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175695 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -126.364 Base-Backbone interact. energy: 4.938 local terms energy: -151.589195 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 2.848 (S_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: 458 Temperature: 0.950000 Total energy: -455.153112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.153112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.214597 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.828 local terms energy: -154.932282 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -433.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.400388 (E_RNA) where: Base-Base interactions energy: -298.260 where: short stacking energy: -144.657 Base-Backbone interact. energy: 1.066 local terms energy: -143.206195 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 6.563 (S_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: 458 Temperature: 1.050000 Total energy: -371.752734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.752734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931452 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -107.564 Base-Backbone interact. energy: 0.998 local terms energy: -131.667085 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -377.515355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.309884 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -114.280 Base-Backbone interact. energy: 0.185 local terms energy: -119.979379 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -366.974085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.795169 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.907 local terms energy: -124.964877 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 1.821 (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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -336.794969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.794969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.932522 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -82.226 Base-Backbone interact. energy: -1.077 local terms energy: -119.138157 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -318.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.184475 (E_RNA) where: Base-Base interactions energy: -204.948 where: short stacking energy: -94.609 Base-Backbone interact. energy: -1.131 local terms energy: -114.105640 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -334.030275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.030275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.152302 (E_RNA) where: Base-Base interactions energy: -218.004 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.780 local terms energy: -115.368651 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -291.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415555 (E_RNA) where: Base-Base interactions energy: -189.631 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.592 local terms energy: -104.192832 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -485.019153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.399778 (E_RNA) where: Base-Base interactions energy: -353.615 where: short stacking energy: -120.011 Base-Backbone interact. energy: -1.716 local terms energy: -130.068909 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -437.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265077 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.002 local terms energy: -143.972530 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -437.244959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.244959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.830067 (E_RNA) where: Base-Base interactions energy: -302.095 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.401 local terms energy: -141.333962 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -402.071383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.071383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.647771 (E_RNA) where: Base-Base interactions energy: -270.489 where: short stacking energy: -122.844 Base-Backbone interact. energy: 2.494 local terms energy: -134.652611 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -373.679018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.814453 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.036 local terms energy: -129.932160 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -361.405554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.405554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688130 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.706 local terms energy: -132.989344 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -359.399544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611409 (E_RNA) where: Base-Base interactions energy: -241.340 where: short stacking energy: -83.176 Base-Backbone interact. energy: -1.370 local terms energy: -116.901039 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -323.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.924481 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -85.642 Base-Backbone interact. energy: 1.630 local terms energy: -116.701899 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -327.489825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.391949 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.189 local terms energy: -115.993554 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 2.902 (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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -317.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618228 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.499 local terms energy: -100.701161 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -436.356522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.356522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760387 (E_RNA) where: Base-Base interactions energy: -298.944 where: short stacking energy: -146.370 Base-Backbone interact. energy: -1.126 local terms energy: -142.689998 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 6.404 (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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -475.491341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.491341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628967 (E_RNA) where: Base-Base interactions energy: -334.728 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.425 local terms energy: -140.475397 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -443.460827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776377 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -134.812 Base-Backbone interact. energy: -2.000 local terms energy: -145.017841 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 4.316 (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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -391.569786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.569786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737474 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.776 local terms energy: -128.347942 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -378.485913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754463 (E_RNA) where: Base-Base interactions energy: -250.325 where: short stacking energy: -116.646 Base-Backbone interact. energy: 0.960 local terms energy: -129.389410 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -378.816108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326466 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -111.125 Base-Backbone interact. energy: 0.403 local terms energy: -129.136968 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -27.378 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -335.335114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.335114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.410533 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -89.739 Base-Backbone interact. energy: 0.955 local terms energy: -112.168754 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -327.305255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.068450 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -78.271 Base-Backbone interact. energy: -1.207 local terms energy: -105.850961 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 7.763 (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: 460 Temperature: 1.300000 Total energy: -308.178702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.178702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.729983 (E_RNA) where: Base-Base interactions energy: -192.550 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.686 local terms energy: -117.494248 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 2.551 (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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -297.432088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.200309 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -78.415 Base-Backbone interact. energy: -1.969 local terms energy: -98.968888 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -447.104105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.104105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.376855 (E_RNA) where: Base-Base interactions energy: -287.880 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.047 local terms energy: -162.449598 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.273 (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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -430.478864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.478864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.913111 (E_RNA) where: Base-Base interactions energy: -300.643 where: short stacking energy: -134.227 Base-Backbone interact. energy: -1.607 local terms energy: -132.663165 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -450.210043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.210043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.844475 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -132.252 Base-Backbone interact. energy: 1.279 local terms energy: -140.428994 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -379.960286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974934 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -90.694 Base-Backbone interact. energy: -1.334 local terms energy: -134.362014 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -388.367946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871869 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -114.695 Base-Backbone interact. energy: 2.408 local terms energy: -131.763739 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 4.504 (S_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: -377.064088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.932689 (E_RNA) where: Base-Base interactions energy: -268.125 where: short stacking energy: -107.744 Base-Backbone interact. energy: 0.356 local terms energy: -116.163560 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 6.869 (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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -349.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.028308 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.428 local terms energy: -130.350570 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -338.393314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.087352 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -92.097 Base-Backbone interact. energy: -3.820 local terms energy: -97.483100 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -300.030834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789075 (E_RNA) where: Base-Base interactions energy: -185.498 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.331 local terms energy: -118.959800 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 4.758 (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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -290.049358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.686697 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -80.442 Base-Backbone interact. energy: 3.198 local terms energy: -93.484056 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -448.266317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.266317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656165 (E_RNA) where: Base-Base interactions energy: -300.305 where: short stacking energy: -130.259 Base-Backbone interact. energy: -2.632 local terms energy: -150.719210 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -428.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699778 (E_RNA) where: Base-Base interactions energy: -276.570 where: short stacking energy: -127.633 Base-Backbone interact. energy: -1.534 local terms energy: -151.595370 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 1.636 (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: 462 Temperature: 1.000000 Total energy: -451.541525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.541525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.957496 (E_RNA) where: Base-Base interactions energy: -318.665 where: short stacking energy: -122.193 Base-Backbone interact. energy: 0.111 local terms energy: -133.402687 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -380.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.871925 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -106.871 Base-Backbone interact. energy: 2.022 local terms energy: -128.994592 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -348.161011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.161011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.363757 (E_RNA) where: Base-Base interactions energy: -211.644 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.599 local terms energy: -137.120470 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -381.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505732 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -107.052 Base-Backbone interact. energy: -1.922 local terms energy: -119.813507 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -368.603017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.830530 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -100.414 Base-Backbone interact. energy: 3.274 local terms energy: -126.091636 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -331.446177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.446177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100023 (E_RNA) where: Base-Base interactions energy: -226.092 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.994 local terms energy: -105.014573 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -300.978307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001182 (E_RNA) where: Base-Base interactions energy: -196.643 where: short stacking energy: -73.395 Base-Backbone interact. energy: -1.149 local terms energy: -105.208791 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -295.269213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.269213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885594 (E_RNA) where: Base-Base interactions energy: -197.583 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.163 local terms energy: -101.139653 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 3.616 (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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -446.264929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.264929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.941786 (E_RNA) where: Base-Base interactions energy: -299.766 where: short stacking energy: -124.215 Base-Backbone interact. energy: -0.083 local terms energy: -150.092881 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 3.677 (S_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: 463 Temperature: 0.950000 Total energy: -464.573539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.573539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.117118 (E_RNA) where: Base-Base interactions energy: -316.511 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.326 local terms energy: -148.931863 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -404.437901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225106 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.151 local terms energy: -136.238705 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -400.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.180227 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.686 local terms energy: -135.248899 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 10.992 (S_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: 463 Temperature: 1.100000 Total energy: -346.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703654 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -87.457 Base-Backbone interact. energy: 0.787 local terms energy: -117.311120 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.760 (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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -371.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.808678 (E_RNA) where: Base-Base interactions energy: -246.065 where: short stacking energy: -100.235 Base-Backbone interact. energy: 5.333 local terms energy: -131.076855 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -346.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.834622 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -89.048 Base-Backbone interact. energy: -1.152 local terms energy: -107.490566 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -317.160429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.160429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.883086 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.358 local terms energy: -125.729913 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -24.468 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -305.169717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.963611 (E_RNA) where: Base-Base interactions energy: -210.273 where: short stacking energy: -81.973 Base-Backbone interact. energy: 0.653 local terms energy: -96.343319 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -298.960753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.960753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088561 (E_RNA) where: Base-Base interactions energy: -211.710 where: short stacking energy: -89.719 Base-Backbone interact. energy: 1.024 local terms energy: -89.402754 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -489.104342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.104342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389088 (E_RNA) where: Base-Base interactions energy: -349.434 where: short stacking energy: -131.149 Base-Backbone interact. energy: -1.298 local terms energy: -138.656880 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -434.487161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.487161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.560017 (E_RNA) where: Base-Base interactions energy: -297.630 where: short stacking energy: -124.645 Base-Backbone interact. energy: 0.812 local terms energy: -144.741520 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -417.839190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.839190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.246992 (E_RNA) where: Base-Base interactions energy: -284.731 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.846 local terms energy: -138.669837 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -398.406796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.352911 (E_RNA) where: Base-Base interactions energy: -272.747 where: short stacking energy: -127.953 Base-Backbone interact. energy: 5.858 local terms energy: -132.463646 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -375.699977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.699977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878686 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -98.995 Base-Backbone interact. energy: 1.789 local terms energy: -130.785672 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -356.463782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.463782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.738525 (E_RNA) where: Base-Base interactions energy: -236.821 where: short stacking energy: -101.213 Base-Backbone interact. energy: 0.997 local terms energy: -123.914646 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -332.720897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.720897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.824879 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.880 local terms energy: -127.038458 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -339.450063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.450063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750728 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.544 local terms energy: -113.914805 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 14.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -307.140029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.140029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205996 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -88.622 Base-Backbone interact. energy: 0.212 local terms energy: -110.054091 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -302.391451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.391451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.801071 (E_RNA) where: Base-Base interactions energy: -201.649 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.367 local terms energy: -103.785262 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -481.957488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792641 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -124.581 Base-Backbone interact. energy: -1.257 local terms energy: -147.511146 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -424.448207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.998711 (E_RNA) where: Base-Base interactions energy: -288.875 where: short stacking energy: -125.431 Base-Backbone interact. energy: 1.617 local terms energy: -142.741380 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 5.551 (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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -402.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.053428 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.878 local terms energy: -132.423284 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 3.832 (S_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: 465 Temperature: 1.050000 Total energy: -417.961989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.920244 (E_RNA) where: Base-Base interactions energy: -278.480 where: short stacking energy: -116.655 Base-Backbone interact. energy: -0.921 local terms energy: -141.519890 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -378.944524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.412171 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -108.548 Base-Backbone interact. energy: 1.255 local terms energy: -126.656439 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -363.121424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.121424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468797 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -116.801 Base-Backbone interact. energy: 5.552 local terms energy: -121.986667 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -344.177320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.201758 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.844 local terms energy: -121.782270 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -313.760127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.775741 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -97.162 Base-Backbone interact. energy: 1.332 local terms energy: -106.864494 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -323.498608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244243 (E_RNA) where: Base-Base interactions energy: -220.744 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.752 local terms energy: -104.748837 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 2.746 (S_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: -300.404031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.404031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.340451 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -78.365 Base-Backbone interact. energy: 0.271 local terms energy: -107.104779 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -455.983384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.983384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.731558 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -130.113 Base-Backbone interact. energy: -1.881 local terms energy: -137.330447 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 1.748 (S_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: 466 Temperature: 0.950000 Total energy: -435.066274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.066274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.075480 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.638 local terms energy: -131.837866 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 2.009 (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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -424.303292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.303292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272618 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.618 local terms energy: -140.781879 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -30.126 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -370.767307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.767307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390474 (E_RNA) where: Base-Base interactions energy: -250.986 where: short stacking energy: -108.994 Base-Backbone interact. energy: -2.596 local terms energy: -124.808802 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -376.815527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.038653 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -121.651 Base-Backbone interact. energy: -1.581 local terms energy: -129.862270 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -379.621990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.974195 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -103.048 Base-Backbone interact. energy: 1.577 local terms energy: -133.029879 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -356.786036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.937357 (E_RNA) where: Base-Base interactions energy: -241.073 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.464 local terms energy: -120.400194 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -344.064417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.064417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.694157 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.951 local terms energy: -122.536671 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -319.160102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.160102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250888 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.862 local terms energy: -89.898374 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -313.705664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.185503 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.664 local terms energy: -114.508025 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -460.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.703351 (E_RNA) where: Base-Base interactions energy: -324.099 where: short stacking energy: -134.567 Base-Backbone interact. energy: 0.533 local terms energy: -137.137132 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -447.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094104 (E_RNA) where: Base-Base interactions energy: -304.181 where: short stacking energy: -124.853 Base-Backbone interact. energy: -1.891 local terms energy: -143.021849 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 1.555 (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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -426.803805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.803805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.053852 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.419 local terms energy: -132.362614 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -410.486514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.486514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.720783 (E_RNA) where: Base-Base interactions energy: -281.023 where: short stacking energy: -128.881 Base-Backbone interact. energy: 2.925 local terms energy: -136.622074 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 4.234 (S_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: 467 Temperature: 1.100000 Total energy: -373.817800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.099485 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -112.597 Base-Backbone interact. energy: 3.740 local terms energy: -126.611850 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -362.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468461 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -101.539 Base-Backbone interact. energy: 0.327 local terms energy: -119.521275 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -341.477077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.465354 (E_RNA) where: Base-Base interactions energy: -229.533 where: short stacking energy: -95.077 Base-Backbone interact. energy: 0.680 local terms energy: -117.612076 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 4.988 (S_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: 467 Temperature: 1.250000 Total energy: -339.688262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.688262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.462378 (E_RNA) where: Base-Base interactions energy: -221.638 where: short stacking energy: -94.737 Base-Backbone interact. energy: -0.620 local terms energy: -122.204379 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -333.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.307585 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -97.743 Base-Backbone interact. energy: 0.198 local terms energy: -114.883952 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -319.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137348 (E_RNA) where: Base-Base interactions energy: -207.302 where: short stacking energy: -93.810 Base-Backbone interact. energy: -1.757 local terms energy: -111.077913 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -459.400388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.400388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990168 (E_RNA) where: Base-Base interactions energy: -311.013 where: short stacking energy: -126.555 Base-Backbone interact. energy: -1.006 local terms energy: -147.971500 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -486.617607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.617607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.674392 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -130.404 Base-Backbone interact. energy: 1.481 local terms energy: -136.899448 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -445.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413542 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.855 local terms energy: -154.098053 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -410.838208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.980243 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.740 local terms energy: -141.239570 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 5.142 (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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -382.745155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.984921 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -119.970 Base-Backbone interact. energy: 5.488 local terms energy: -136.394056 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -382.178130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.550220 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -104.296 Base-Backbone interact. energy: -1.727 local terms energy: -123.820443 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -345.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.366541 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -87.063 Base-Backbone interact. energy: -1.878 local terms energy: -118.146655 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -325.473719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367747 (E_RNA) where: Base-Base interactions energy: -215.568 where: short stacking energy: -99.738 Base-Backbone interact. energy: 4.948 local terms energy: -118.747799 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 3.894 (S_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: 468 Temperature: 1.300000 Total energy: -309.108613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.700522 (E_RNA) where: Base-Base interactions energy: -207.150 where: short stacking energy: -94.840 Base-Backbone interact. energy: -1.124 local terms energy: -103.426714 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 2.592 (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: 468 Temperature: 1.350000 Total energy: -293.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.771246 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -76.590 Base-Backbone interact. energy: -1.137 local terms energy: -99.443340 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -438.869086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.952877 (E_RNA) where: Base-Base interactions energy: -291.486 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.374 local terms energy: -147.093021 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -475.344285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431563 (E_RNA) where: Base-Base interactions energy: -333.419 where: short stacking energy: -133.804 Base-Backbone interact. energy: 1.519 local terms energy: -143.531530 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -426.701401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.701401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.336340 (E_RNA) where: Base-Base interactions energy: -297.293 where: short stacking energy: -121.154 Base-Backbone interact. energy: -1.241 local terms energy: -130.802129 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -406.056659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.056659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.168521 (E_RNA) where: Base-Base interactions energy: -273.176 where: short stacking energy: -109.427 Base-Backbone interact. energy: -1.103 local terms energy: -137.890178 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -391.398385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.398385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.597648 (E_RNA) where: Base-Base interactions energy: -250.122 where: short stacking energy: -122.400 Base-Backbone interact. energy: 0.285 local terms energy: -147.760386 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 6.199 (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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -383.139668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.139668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.523761 (E_RNA) where: Base-Base interactions energy: -261.209 where: short stacking energy: -106.087 Base-Backbone interact. energy: -1.173 local terms energy: -121.142315 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -332.560796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955664 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -93.341 Base-Backbone interact. energy: 0.881 local terms energy: -112.010992 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 5.395 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -335.588271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797453 (E_RNA) where: Base-Base interactions energy: -222.559 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.696 local terms energy: -112.542704 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -332.931456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.702063 (E_RNA) where: Base-Base interactions energy: -239.664 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.751 local terms energy: -101.287145 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -20.058 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -301.719373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265296 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -93.637 Base-Backbone interact. energy: 2.630 local terms energy: -108.909419 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 2.546 (S_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: 470 Temperature: 0.900000 Total energy: -474.884549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061364 (E_RNA) where: Base-Base interactions energy: -326.579 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.503 local terms energy: -147.979949 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -459.225907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.225907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.348402 (E_RNA) where: Base-Base interactions energy: -314.896 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.544 local terms energy: -143.908817 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -426.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.625376 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -121.300 Base-Backbone interact. energy: -2.131 local terms energy: -139.564799 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 5.808 (S_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: 470 Temperature: 1.050000 Total energy: -420.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.241965 (E_RNA) where: Base-Base interactions energy: -288.648 where: short stacking energy: -118.167 Base-Backbone interact. energy: 0.374 local terms energy: -137.967399 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. 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: -384.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980482 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.129 local terms energy: -137.856903 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -372.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849535 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -101.589 Base-Backbone interact. energy: -1.872 local terms energy: -112.645436 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -351.781185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.781185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.512548 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.178 local terms energy: -119.341007 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -324.604380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.604380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.192609 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -91.325 Base-Backbone interact. energy: 2.389 local terms energy: -110.916047 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -313.071675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.071675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.845127 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.137 local terms energy: -112.079982 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 1.773 (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: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -300.566569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.566569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.295394 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -92.435 Base-Backbone interact. energy: -1.373 local terms energy: -112.788405 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -479.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.029400 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -136.565 Base-Backbone interact. energy: 1.332 local terms energy: -147.825522 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -434.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709318 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -116.917 Base-Backbone interact. energy: -1.419 local terms energy: -147.490495 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -402.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051608 (E_RNA) where: Base-Base interactions energy: -279.818 where: short stacking energy: -126.939 Base-Backbone interact. energy: 1.758 local terms energy: -130.991085 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -405.378369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584834 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -117.650 Base-Backbone interact. energy: 0.298 local terms energy: -140.366877 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -375.058690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121377 (E_RNA) where: Base-Base interactions energy: -247.736 where: short stacking energy: -107.631 Base-Backbone interact. energy: -1.772 local terms energy: -129.613635 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 4.063 (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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -335.206781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.206781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.891872 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.587 local terms energy: -118.857789 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -342.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.607536 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -101.178 Base-Backbone interact. energy: -0.399 local terms energy: -120.094394 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 1.162 (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: 471 Temperature: 1.250000 Total energy: -342.361582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.361582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114531 (E_RNA) where: Base-Base interactions energy: -219.465 where: short stacking energy: -99.280 Base-Backbone interact. energy: 0.211 local terms energy: -123.860292 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -326.262991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176367 (E_RNA) where: Base-Base interactions energy: -222.732 where: short stacking energy: -89.265 Base-Backbone interact. energy: 1.357 local terms energy: -109.801705 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 4.913 (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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -291.675609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.675609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.819973 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -90.340 Base-Backbone interact. energy: 0.308 local terms energy: -107.832622 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -484.025873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.025873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.524304 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -139.845 Base-Backbone interact. energy: 0.702 local terms energy: -145.377026 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -445.332351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.332351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.826693 (E_RNA) where: Base-Base interactions energy: -301.400 where: short stacking energy: -116.108 Base-Backbone interact. energy: 0.004 local terms energy: -144.430631 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -414.855664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.058084 (E_RNA) where: Base-Base interactions energy: -285.064 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.560 local terms energy: -135.434885 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -399.999754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.570065 (E_RNA) where: Base-Base interactions energy: -270.105 where: short stacking energy: -129.633 Base-Backbone interact. energy: 1.196 local terms energy: -135.661123 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 4.570 (S_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: 472 Temperature: 1.100000 Total energy: -356.106031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.106031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.069124 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -111.494 Base-Backbone interact. energy: 0.591 local terms energy: -124.700507 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 5.963 (S_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: 472 Temperature: 1.150000 Total energy: -372.617128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.617128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424441 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -120.697 Base-Backbone interact. energy: -1.483 local terms energy: -124.780680 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -339.766512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.686325 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -94.561 Base-Backbone interact. energy: 1.754 local terms energy: -119.837391 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -344.716798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.716798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.299215 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -85.369 Base-Backbone interact. energy: -2.262 local terms energy: -114.909487 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -312.456241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.456241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.700788 (E_RNA) where: Base-Base interactions energy: -218.944 where: short stacking energy: -83.982 Base-Backbone interact. energy: -1.497 local terms energy: -94.259821 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: 0.370 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -285.007113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037538 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -80.048 Base-Backbone interact. energy: -1.013 local terms energy: -100.666540 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -489.378699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713815 (E_RNA) where: Base-Base interactions energy: -341.615 where: short stacking energy: -142.871 Base-Backbone interact. energy: 0.289 local terms energy: -148.387775 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -434.148873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.432754 (E_RNA) where: Base-Base interactions energy: -279.535 where: short stacking energy: -137.364 Base-Backbone interact. energy: 0.381 local terms energy: -160.278927 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 5.284 (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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -433.305561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.305561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636749 (E_RNA) where: Base-Base interactions energy: -296.367 where: short stacking energy: -122.796 Base-Backbone interact. energy: -1.246 local terms energy: -136.023477 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -385.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.145286 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -118.424 Base-Backbone interact. energy: -1.099 local terms energy: -130.307913 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 4.874 (S_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: 473 Temperature: 1.100000 Total energy: -363.821648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.285857 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -91.592 Base-Backbone interact. energy: 0.610 local terms energy: -128.068797 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -352.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.466069 (E_RNA) where: Base-Base interactions energy: -223.537 where: short stacking energy: -101.677 Base-Backbone interact. energy: -1.007 local terms energy: -128.922725 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -350.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968292 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.304 local terms energy: -115.117269 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -311.673309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.673309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.962489 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -89.858 Base-Backbone interact. energy: -1.096 local terms energy: -92.883275 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -331.240236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.785280 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.650 local terms energy: -109.582536 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -297.824231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895944 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -80.158 Base-Backbone interact. energy: -1.927 local terms energy: -113.178005 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 7.072 (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: 474 Temperature: 0.900000 Total energy: -480.004276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.004276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247314 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -135.963 Base-Backbone interact. energy: 5.980 local terms energy: -143.628257 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -433.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.817234 (E_RNA) where: Base-Base interactions energy: -289.996 where: short stacking energy: -130.615 Base-Backbone interact. energy: 0.998 local terms energy: -145.820068 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -414.524723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.524723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.971035 (E_RNA) where: Base-Base interactions energy: -280.826 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.213 local terms energy: -133.931327 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -396.194631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.194631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051914 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -124.900 Base-Backbone interact. energy: 0.405 local terms energy: -138.593464 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 6.857 (S_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: 474 Temperature: 1.100000 Total energy: -387.690314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.690314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.827264 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.647 local terms energy: -133.308927 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -360.819578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.819578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149759 (E_RNA) where: Base-Base interactions energy: -230.113 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.455 local terms energy: -130.581298 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -355.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181703 (E_RNA) where: Base-Base interactions energy: -250.251 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.078 local terms energy: -108.853025 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -329.872984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.872984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.328795 (E_RNA) where: Base-Base interactions energy: -231.358 where: short stacking energy: -100.923 Base-Backbone interact. energy: 0.044 local terms energy: -102.014775 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 3.456 (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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -298.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.253753 (E_RNA) where: Base-Base interactions energy: -198.691 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.390 local terms energy: -102.172559 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -318.797984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.797984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457586 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -83.989 Base-Backbone interact. energy: 1.361 local terms energy: -108.742100 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -482.320928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786183 (E_RNA) where: Base-Base interactions energy: -336.319 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.280 local terms energy: -146.186598 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -429.592246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.287160 (E_RNA) where: Base-Base interactions energy: -283.715 where: short stacking energy: -129.413 Base-Backbone interact. energy: 4.259 local terms energy: -150.830667 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -425.113424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.113424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.320305 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.151 local terms energy: -148.673581 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -390.349360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.349360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184831 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -117.697 Base-Backbone interact. energy: 3.869 local terms energy: -121.103022 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -389.159650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.159650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.557751 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -113.096 Base-Backbone interact. energy: 0.882 local terms energy: -129.601278 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -346.316184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.316184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.666129 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.608 local terms energy: -120.962575 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -332.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.889726 (E_RNA) where: Base-Base interactions energy: -211.754 where: short stacking energy: -99.282 Base-Backbone interact. energy: 0.468 local terms energy: -122.604453 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -315.561973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199786 (E_RNA) where: Base-Base interactions energy: -210.893 where: short stacking energy: -95.963 Base-Backbone interact. energy: -2.378 local terms energy: -103.928826 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -310.218654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649676 (E_RNA) where: Base-Base interactions energy: -199.027 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.739 local terms energy: -114.882777 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -317.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.487069 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.573 local terms energy: -113.461865 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 1.201 (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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -473.839897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241680 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -126.428 Base-Backbone interact. energy: 1.020 local terms energy: -155.439223 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -416.873706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.873706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.389504 (E_RNA) where: Base-Base interactions energy: -294.210 where: short stacking energy: -127.058 Base-Backbone interact. energy: -1.647 local terms energy: -126.532128 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -391.393812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.393812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668269 (E_RNA) where: Base-Base interactions energy: -266.174 where: short stacking energy: -124.506 Base-Backbone interact. energy: 3.852 local terms energy: -129.347221 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -404.680775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.680775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.486834 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -104.187 Base-Backbone interact. energy: 0.109 local terms energy: -143.458887 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 3.806 (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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -354.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.669965 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.685 local terms energy: -123.856841 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -356.493843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.493843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084827 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -102.268 Base-Backbone interact. energy: 5.620 local terms energy: -141.326040 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -332.812236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.812236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336755 (E_RNA) where: Base-Base interactions energy: -225.201 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.321 local terms energy: -107.814359 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -327.687833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637584 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -90.767 Base-Backbone interact. energy: 0.062 local terms energy: -119.300223 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 2.950 (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: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -322.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394942 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.536 local terms energy: -106.550082 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -291.309162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.564567 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -65.266 Base-Backbone interact. energy: -1.329 local terms energy: -103.953988 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -484.449509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.701368 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -124.592 Base-Backbone interact. energy: 3.260 local terms energy: -141.972711 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 2.252 (S_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: 477 Temperature: 0.950000 Total energy: -440.610904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.610904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661369 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.331 local terms energy: -137.478093 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 1.050 (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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -413.697614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.697614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098133 (E_RNA) where: Base-Base interactions energy: -274.944 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.902 local terms energy: -144.252520 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -404.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.629424 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.730 local terms energy: -140.061142 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -398.261796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.965891 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.889 local terms energy: -138.483774 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 4.704 (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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -351.578753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034425 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -99.867 Base-Backbone interact. energy: 0.311 local terms energy: -131.908193 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -354.324118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009323 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.408 local terms energy: -129.788185 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -327.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132663 (E_RNA) where: Base-Base interactions energy: -210.479 where: short stacking energy: -94.778 Base-Backbone interact. energy: 1.272 local terms energy: -123.925276 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 6.046 (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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -313.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.137464 (E_RNA) where: Base-Base interactions energy: -207.726 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.807 local terms energy: -109.605304 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -297.918510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485957 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -86.676 Base-Backbone interact. energy: -1.036 local terms energy: -109.437503 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -485.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318378 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -126.886 Base-Backbone interact. energy: -2.119 local terms energy: -134.388946 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -453.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462010 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.349 local terms energy: -135.027425 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -398.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676519 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -111.197 Base-Backbone interact. energy: 0.150 local terms energy: -141.891067 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -373.402851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687579 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -112.933 Base-Backbone interact. energy: -1.477 local terms energy: -136.295016 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -372.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745785 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -105.432 Base-Backbone interact. energy: -1.508 local terms energy: -112.715477 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -378.319604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.319604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600685 (E_RNA) where: Base-Base interactions energy: -246.976 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.721 local terms energy: -135.903871 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 5.281 (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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -369.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.230576 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -109.329 Base-Backbone interact. energy: -1.767 local terms energy: -120.719662 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 5.644 (S_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: 478 Temperature: 1.250000 Total energy: -304.379908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729328 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -81.766 Base-Backbone interact. energy: -1.338 local terms energy: -103.374133 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -322.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033712 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.685 local terms energy: -112.420091 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 4.809 (S_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: 478 Temperature: 1.350000 Total energy: -279.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595495 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.117 local terms energy: -107.105480 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -500.616082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.157319 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.436 local terms energy: -148.433709 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 2.541 (S_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: 479 Temperature: 0.950000 Total energy: -457.629821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.873552 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -150.312 Base-Backbone interact. energy: -1.798 local terms energy: -141.621628 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -436.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588377 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -116.030 Base-Backbone interact. energy: 0.813 local terms energy: -145.288029 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -385.974590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.974590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327686 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -108.271 Base-Backbone interact. energy: 5.266 local terms energy: -137.073567 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -363.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579833 (E_RNA) where: Base-Base interactions energy: -238.335 where: short stacking energy: -94.388 Base-Backbone interact. energy: -1.370 local terms energy: -129.874388 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -339.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704903 (E_RNA) where: Base-Base interactions energy: -217.733 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.453 local terms energy: -126.519065 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 5.558 (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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -348.484806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.484806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798906 (E_RNA) where: Base-Base interactions energy: -222.577 where: short stacking energy: -95.337 Base-Backbone interact. energy: 1.551 local terms energy: -128.772388 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -328.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.737902 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -95.844 Base-Backbone interact. energy: -1.516 local terms energy: -109.379027 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -306.496742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.496742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.327760 (E_RNA) where: Base-Base interactions energy: -194.615 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.378 local terms energy: -118.334483 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 6.831 (S_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: 479 Temperature: 1.350000 Total energy: -280.015587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.015587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.191224 (E_RNA) where: Base-Base interactions energy: -167.055 where: short stacking energy: -62.730 Base-Backbone interact. energy: -1.278 local terms energy: -112.857597 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 1.176 (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: 480 Temperature: 0.900000 Total energy: -487.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763650 (E_RNA) where: Base-Base interactions energy: -347.543 where: short stacking energy: -116.726 Base-Backbone interact. energy: -1.948 local terms energy: -141.272732 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 2.777 (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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -427.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776728 (E_RNA) where: Base-Base interactions energy: -279.719 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.225 local terms energy: -152.833146 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 4.941 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -417.149026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.149026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.558767 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -108.796 Base-Backbone interact. energy: -0.681 local terms energy: -142.171404 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -384.222162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.222162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.420740 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -118.319 Base-Backbone interact. energy: 0.832 local terms energy: -131.940696 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -344.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.364942 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -94.356 Base-Backbone interact. energy: 1.233 local terms energy: -135.217772 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -17.473 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -345.224775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.224775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.839904 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.150 local terms energy: -105.244973 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 1.615 (S_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: 480 Temperature: 1.200000 Total energy: -339.737606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.737606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.832011 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.491 local terms energy: -117.889009 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -335.187878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.537893 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -82.076 Base-Backbone interact. energy: -1.655 local terms energy: -120.792945 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -334.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.947047 (E_RNA) where: Base-Base interactions energy: -223.410 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.075 local terms energy: -114.612149 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 3.789 (S_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: 480 Temperature: 1.350000 Total energy: -285.574776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.417641 (E_RNA) where: Base-Base interactions energy: -185.336 where: short stacking energy: -57.396 Base-Backbone interact. energy: 0.654 local terms energy: -103.735882 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 2.843 (S_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: 481 Temperature: 0.900000 Total energy: -500.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216901 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -120.825 Base-Backbone interact. energy: -1.373 local terms energy: -136.988381 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -418.027562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.027562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.552672 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.128 local terms energy: -154.312363 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -394.204756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.897777 (E_RNA) where: Base-Base interactions energy: -264.939 where: short stacking energy: -105.029 Base-Backbone interact. energy: 1.701 local terms energy: -134.659452 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -377.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527168 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -111.908 Base-Backbone interact. energy: -1.185 local terms energy: -139.606835 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 12.172 (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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -375.969196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271871 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -116.113 Base-Backbone interact. energy: 0.408 local terms energy: -119.104131 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -368.130240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626718 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -95.299 Base-Backbone interact. energy: 0.230 local terms energy: -132.340058 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -21.840 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -346.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.002367 (E_RNA) where: Base-Base interactions energy: -229.486 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.541 local terms energy: -120.975645 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -311.548782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.404210 (E_RNA) where: Base-Base interactions energy: -204.326 where: short stacking energy: -88.367 Base-Backbone interact. energy: 1.156 local terms energy: -115.233764 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -336.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.476559 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -94.489 Base-Backbone interact. energy: -2.123 local terms energy: -121.000044 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -293.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.024384 (E_RNA) where: Base-Base interactions energy: -178.466 where: short stacking energy: -60.868 Base-Backbone interact. energy: -1.465 local terms energy: -117.093082 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -494.797966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457014 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -136.192 Base-Backbone interact. energy: -2.393 local terms energy: -148.418992 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 2.659 (S_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: 482 Temperature: 0.950000 Total energy: -432.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958983 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -123.576 Base-Backbone interact. energy: 0.570 local terms energy: -139.920763 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -393.868326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.868326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077235 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -96.199 Base-Backbone interact. energy: -1.047 local terms energy: -144.577065 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -409.964911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.964911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.354685 (E_RNA) where: Base-Base interactions energy: -266.343 where: short stacking energy: -120.784 Base-Backbone interact. energy: -1.228 local terms energy: -148.783771 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -363.606688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158753 (E_RNA) where: Base-Base interactions energy: -239.448 where: short stacking energy: -91.554 Base-Backbone interact. energy: -2.486 local terms energy: -125.225421 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -352.921091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.287969 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -109.092 Base-Backbone interact. energy: 0.696 local terms energy: -120.185783 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -355.551523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.551523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.583308 (E_RNA) where: Base-Base interactions energy: -242.808 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.468 local terms energy: -117.307377 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -320.330202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.967706 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -98.684 Base-Backbone interact. energy: 1.201 local terms energy: -97.633366 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -322.400951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060836 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.638 local terms energy: -126.286879 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -294.750859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.286424 (E_RNA) where: Base-Base interactions energy: -185.878 where: short stacking energy: -83.378 Base-Backbone interact. energy: -1.147 local terms energy: -114.260953 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -504.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837842 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -137.913 Base-Backbone interact. energy: -2.120 local terms energy: -151.409364 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -425.958872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.428972 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.678 local terms energy: -153.666510 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -405.399469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.896179 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.528 local terms energy: -139.527595 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -27.779 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -399.732708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.732708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.437127 (E_RNA) where: Base-Base interactions energy: -266.122 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.805 local terms energy: -137.509885 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 4.704 (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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -379.491173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.993348 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -103.408 Base-Backbone interact. energy: -1.745 local terms energy: -125.124971 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -348.976043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.976043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.481637 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -110.418 Base-Backbone interact. energy: -0.016 local terms energy: -119.044604 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -28.009 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -336.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.088279 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -97.826 Base-Backbone interact. energy: 2.180 local terms energy: -102.426892 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 3.760 (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: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -329.063804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.063804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.276260 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -91.048 Base-Backbone interact. energy: -1.338 local terms energy: -105.517473 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -305.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.847259 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.864 local terms energy: -118.014624 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 4.816 (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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -314.063506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.667966 (E_RNA) where: Base-Base interactions energy: -218.268 where: short stacking energy: -86.262 Base-Backbone interact. energy: 0.066 local terms energy: -104.465720 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -13.774 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: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -494.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.417446 (E_RNA) where: Base-Base interactions energy: -335.035 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.575 local terms energy: -162.957415 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -433.435227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.435227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.520572 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -136.126 Base-Backbone interact. energy: 0.468 local terms energy: -140.715748 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -426.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.554937 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.929 local terms energy: -144.265295 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -378.692308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.692308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.228591 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.809 local terms energy: -137.592401 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 3.536 (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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -358.526082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.526082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.936380 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -102.407 Base-Backbone interact. energy: -1.203 local terms energy: -129.524046 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 7.410 (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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -357.203533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.203533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048858 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -108.052 Base-Backbone interact. energy: 0.214 local terms energy: -115.229025 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 5.845 (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: 484 Temperature: 1.200000 Total energy: -343.877451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.138189 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -92.798 Base-Backbone interact. energy: -0.444 local terms energy: -127.505477 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 6.261 (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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -311.928741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.331689 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.949 local terms energy: -108.261962 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 2.403 (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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -285.017996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.017996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017315 (E_RNA) where: Base-Base interactions energy: -191.303 where: short stacking energy: -83.369 Base-Backbone interact. energy: 0.614 local terms energy: -100.327932 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -319.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780005 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -92.323 Base-Backbone interact. energy: 3.699 local terms energy: -110.583699 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 4.774 (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: 485 Temperature: 0.900000 Total energy: -497.117538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.117538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218824 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.170 local terms energy: -148.010296 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.101 (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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -437.022392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220687 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -134.489 Base-Backbone interact. energy: 0.562 local terms energy: -146.263747 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -408.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.364448 (E_RNA) where: Base-Base interactions energy: -287.124 where: short stacking energy: -124.374 Base-Backbone interact. energy: 1.996 local terms energy: -131.235915 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -393.115114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.115114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967224 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -116.854 Base-Backbone interact. energy: -1.483 local terms energy: -135.017713 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 3.852 (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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -380.254267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.254267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854885 (E_RNA) where: Base-Base interactions energy: -265.365 where: short stacking energy: -119.802 Base-Backbone interact. energy: -1.001 local terms energy: -117.489152 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -335.999484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.999484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.591170 (E_RNA) where: Base-Base interactions energy: -216.131 where: short stacking energy: -80.654 Base-Backbone interact. energy: -1.834 local terms energy: -122.625460 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -323.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417645 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.124 local terms energy: -127.160159 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -310.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.624156 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -88.933 Base-Backbone interact. energy: -1.361 local terms energy: -112.276926 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 2.362 (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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -301.351660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.351660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.271275 (E_RNA) where: Base-Base interactions energy: -188.906 where: short stacking energy: -72.332 Base-Backbone interact. energy: -1.597 local terms energy: -113.768002 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -327.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397631 (E_RNA) where: Base-Base interactions energy: -209.946 where: short stacking energy: -83.254 Base-Backbone interact. energy: -2.180 local terms energy: -120.271953 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -494.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.984791 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -143.894 Base-Backbone interact. energy: -1.658 local terms energy: -139.146522 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -420.451467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.451467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211448 (E_RNA) where: Base-Base interactions energy: -275.531 where: short stacking energy: -120.581 Base-Backbone interact. energy: 1.840 local terms energy: -148.519962 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -385.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007068 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -113.181 Base-Backbone interact. energy: -1.051 local terms energy: -126.465167 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -379.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.607469 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.600 local terms energy: -133.271188 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -357.323139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.323139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.572150 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -95.471 Base-Backbone interact. energy: 0.145 local terms energy: -126.039002 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -383.906767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.421289 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -111.264 Base-Backbone interact. energy: 0.074 local terms energy: -133.522972 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 2.515 (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: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -342.252724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.252724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243479 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -109.549 Base-Backbone interact. energy: 0.154 local terms energy: -115.678367 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 3.991 (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: 486 Temperature: 1.250000 Total energy: -318.568528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012560 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -90.372 Base-Backbone interact. energy: 1.590 local terms energy: -122.831223 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -285.960862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.960862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049017 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -65.637 Base-Backbone interact. energy: -1.082 local terms energy: -108.428880 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 5.088 (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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -316.745968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.745968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525583 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -92.034 Base-Backbone interact. energy: -1.106 local terms energy: -98.225365 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 6.780 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -496.877759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.421950 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.632 local terms energy: -152.072256 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -427.394205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.730598 (E_RNA) where: Base-Base interactions energy: -289.069 where: short stacking energy: -126.501 Base-Backbone interact. energy: -1.451 local terms energy: -139.210398 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 2.336 (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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -404.729576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.729576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.326914 (E_RNA) where: Base-Base interactions energy: -277.492 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.056 local terms energy: -137.778730 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -29.054 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -395.115185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.115185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.849081 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -113.319 Base-Backbone interact. energy: 1.464 local terms energy: -137.165061 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -363.608619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.232617 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -99.126 Base-Backbone interact. energy: -1.341 local terms energy: -136.217720 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -374.843479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.485048 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -107.882 Base-Backbone interact. energy: -2.350 local terms energy: -122.402994 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 6.642 (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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -355.305681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.588855 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -98.328 Base-Backbone interact. energy: -1.146 local terms energy: -119.897073 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -302.428098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.428098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180029 (E_RNA) where: Base-Base interactions energy: -190.266 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.218 local terms energy: -115.696000 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 3.752 (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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -300.098344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248365 (E_RNA) where: Base-Base interactions energy: -194.903 where: short stacking energy: -88.209 Base-Backbone interact. energy: -1.210 local terms energy: -113.135071 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.968 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -282.248527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.616173 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -77.292 Base-Backbone interact. energy: -1.250 local terms energy: -95.414042 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 11.368 (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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -491.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517335 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -131.974 Base-Backbone interact. energy: -1.050 local terms energy: -153.754360 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -428.925507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.925507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006899 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -121.947 Base-Backbone interact. energy: -1.058 local terms energy: -143.075966 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 2.081 (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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -411.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.392096 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -111.986 Base-Backbone interact. energy: 0.443 local terms energy: -131.142120 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 5.681 (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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -388.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.187760 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -111.711 Base-Backbone interact. energy: -2.390 local terms energy: -133.855261 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -382.825305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162932 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -110.507 Base-Backbone interact. energy: 1.133 local terms energy: -118.381858 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 6.338 (S_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: 488 Temperature: 1.150000 Total energy: -355.752229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.752229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821201 (E_RNA) where: Base-Base interactions energy: -238.304 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.170 local terms energy: -123.347263 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -330.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329072 (E_RNA) where: Base-Base interactions energy: -206.046 where: short stacking energy: -91.081 Base-Backbone interact. energy: -1.039 local terms energy: -125.244012 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 1.365 (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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -325.413195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172560 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -93.464 Base-Backbone interact. energy: -1.228 local terms energy: -114.326972 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -316.793539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.793539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.036793 (E_RNA) where: Base-Base interactions energy: -209.402 where: short stacking energy: -75.624 Base-Backbone interact. energy: -2.542 local terms energy: -106.092426 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -294.688511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.345627 (E_RNA) where: Base-Base interactions energy: -189.344 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.855 local terms energy: -109.146680 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 4.657 (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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -489.851756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661442 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.099 local terms energy: -143.800640 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -424.142381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.142381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612881 (E_RNA) where: Base-Base interactions energy: -275.048 where: short stacking energy: -126.620 Base-Backbone interact. energy: -1.715 local terms energy: -151.849974 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -422.598253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.598253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.550274 (E_RNA) where: Base-Base interactions energy: -278.654 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.698 local terms energy: -148.198447 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 4.952 (S_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: -381.895483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271726 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.496 local terms energy: -130.960278 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -407.693950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.693950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.838992 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.243 local terms energy: -123.591007 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -344.739031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.739031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.450970 (E_RNA) where: Base-Base interactions energy: -234.660 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.835 local terms energy: -114.955697 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 5.712 (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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -336.930245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.790360 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -84.615 Base-Backbone interact. energy: -1.249 local terms energy: -119.903278 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 2.860 (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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -331.252624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.252624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.081004 (E_RNA) where: Base-Base interactions energy: -219.958 where: short stacking energy: -104.102 Base-Backbone interact. energy: 0.871 local terms energy: -117.993914 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -319.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.921854 (E_RNA) where: Base-Base interactions energy: -200.006 where: short stacking energy: -77.781 Base-Backbone interact. energy: -1.558 local terms energy: -120.357772 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 2.916 (S_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: 489 Temperature: 1.350000 Total energy: -292.401224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.401224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.099977 (E_RNA) where: Base-Base interactions energy: -189.517 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.542 local terms energy: -107.124690 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -487.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775727 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -136.115 Base-Backbone interact. energy: -1.723 local terms energy: -151.523964 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -431.249336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.880176 (E_RNA) where: Base-Base interactions energy: -286.595 where: short stacking energy: -139.591 Base-Backbone interact. energy: -1.029 local terms energy: -150.255821 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 6.631 (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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -410.294322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.294322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.160991 (E_RNA) where: Base-Base interactions energy: -274.017 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.237 local terms energy: -139.907446 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -387.504015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.504015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.063556 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.639 local terms energy: -136.458793 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 7.560 (S_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: 490 Temperature: 1.100000 Total energy: -378.601532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125013 (E_RNA) where: Base-Base interactions energy: -272.944 where: short stacking energy: -105.346 Base-Backbone interact. energy: 1.924 local terms energy: -113.105133 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 5.523 (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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -370.713837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.713837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.340328 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.412 local terms energy: -115.056186 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 1.626 (S_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: 490 Temperature: 1.200000 Total energy: -314.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.245508 (E_RNA) where: Base-Base interactions energy: -207.256 where: short stacking energy: -74.102 Base-Backbone interact. energy: 0.760 local terms energy: -111.749972 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -323.133456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.133456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.628043 (E_RNA) where: Base-Base interactions energy: -208.346 where: short stacking energy: -84.443 Base-Backbone interact. energy: -1.162 local terms energy: -116.120193 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 2.495 (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: 490 Temperature: 1.300000 Total energy: -289.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.636171 (E_RNA) where: Base-Base interactions energy: -200.417 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.161 local terms energy: -93.058160 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -294.840776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.840776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.993674 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -90.570 Base-Backbone interact. energy: 0.386 local terms energy: -115.008384 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -481.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.936686 (E_RNA) where: Base-Base interactions energy: -338.670 where: short stacking energy: -127.827 Base-Backbone interact. energy: -1.774 local terms energy: -143.492618 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -434.815659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.815659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844673 (E_RNA) where: Base-Base interactions energy: -285.243 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.728 local terms energy: -149.873335 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -412.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.396621 (E_RNA) where: Base-Base interactions energy: -281.643 where: short stacking energy: -125.711 Base-Backbone interact. energy: -1.903 local terms energy: -133.850311 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -393.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694558 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -121.447 Base-Backbone interact. energy: 3.310 local terms energy: -131.261675 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -360.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.942651 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.633 local terms energy: -127.973084 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -352.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.708569 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -83.768 Base-Backbone interact. energy: -1.424 local terms energy: -118.768516 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 2.944 (S_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: 491 Temperature: 1.200000 Total energy: -333.239070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.239070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564606 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.932 local terms energy: -121.812708 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -327.366707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.366707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243561 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -92.157 Base-Backbone interact. energy: 1.400 local terms energy: -104.032553 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -317.489757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.489757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.961484 (E_RNA) where: Base-Base interactions energy: -215.861 where: short stacking energy: -88.444 Base-Backbone interact. energy: -3.568 local terms energy: -109.532518 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.662 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -291.334796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.462283 (E_RNA) where: Base-Base interactions energy: -189.969 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.558 local terms energy: -108.934674 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -22.422 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -485.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170459 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -134.572 Base-Backbone interact. energy: -1.191 local terms energy: -145.857363 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 2.833 (S_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: 492 Temperature: 0.950000 Total energy: -437.675855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.058330 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -133.646 Base-Backbone interact. energy: 0.329 local terms energy: -139.486990 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -396.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.964925 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -120.221 Base-Backbone interact. energy: -1.616 local terms energy: -134.663263 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -396.849101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.849101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.020787 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.521 local terms energy: -145.403614 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -353.148936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.148936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.280019 (E_RNA) where: Base-Base interactions energy: -232.038 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.522 local terms energy: -121.719222 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -368.806393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759366 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -112.628 Base-Backbone interact. energy: 1.790 local terms energy: -115.146278 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 4.953 (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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -350.530577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.530577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448445 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.778 local terms energy: -116.047818 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 1.918 (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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -328.730895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.730895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.202725 (E_RNA) where: Base-Base interactions energy: -211.558 where: short stacking energy: -89.293 Base-Backbone interact. energy: 4.793 local terms energy: -125.436837 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -335.243644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.243644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.561781 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -109.331 Base-Backbone interact. energy: 0.254 local terms energy: -120.302587 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -284.436646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.257573 (E_RNA) where: Base-Base interactions energy: -184.123 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.250 local terms energy: -101.884169 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 1.821 (S_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: 493 Temperature: 0.900000 Total energy: -492.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.877018 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -147.921 Base-Backbone interact. energy: 1.637 local terms energy: -140.591805 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.719 (S_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: 493 Temperature: 0.950000 Total energy: -406.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.584392 (E_RNA) where: Base-Base interactions energy: -273.545 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.922 local terms energy: -139.117695 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.160 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -393.098124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.392879 (E_RNA) where: Base-Base interactions energy: -258.517 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.793 local terms energy: -134.083482 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -403.805700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.805700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.140022 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.414 local terms energy: -142.395072 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -359.742388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.742388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.925664 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -107.511 Base-Backbone interact. energy: 1.839 local terms energy: -130.675308 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -358.849769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319643 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.769 local terms energy: -126.130392 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -337.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.954889 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -85.427 Base-Backbone interact. energy: -1.495 local terms energy: -124.921760 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 4.426 (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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -326.438887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.438887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.482168 (E_RNA) where: Base-Base interactions energy: -215.078 where: short stacking energy: -97.198 Base-Backbone interact. energy: -1.134 local terms energy: -115.270417 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -301.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388211 (E_RNA) where: Base-Base interactions energy: -187.154 where: short stacking energy: -81.876 Base-Backbone interact. energy: 0.778 local terms energy: -117.011326 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -305.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.059112 (E_RNA) where: Base-Base interactions energy: -206.130 where: short stacking energy: -86.140 Base-Backbone interact. energy: -1.410 local terms energy: -105.519873 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 7.196 (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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -494.340573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196013 (E_RNA) where: Base-Base interactions energy: -340.868 where: short stacking energy: -137.219 Base-Backbone interact. energy: -1.591 local terms energy: -153.736519 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -423.179639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.179639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299271 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.636 local terms energy: -143.706105 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 3.120 (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: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -423.115985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.115985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361375 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -119.068 Base-Backbone interact. energy: 0.433 local terms energy: -136.942421 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 6.245 (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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -403.600950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.176375 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.420 local terms energy: -131.325133 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -366.300161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.300161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651918 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -103.619 Base-Backbone interact. energy: -1.319 local terms energy: -120.158238 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -365.244344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.244344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342252 (E_RNA) where: Base-Base interactions energy: -243.344 where: short stacking energy: -94.211 Base-Backbone interact. energy: 0.866 local terms energy: -124.864564 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -331.201321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.201321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.904592 (E_RNA) where: Base-Base interactions energy: -219.449 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.109 local terms energy: -114.346303 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -328.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.989789 (E_RNA) where: Base-Base interactions energy: -213.301 where: short stacking energy: -91.118 Base-Backbone interact. energy: 0.497 local terms energy: -118.186134 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -320.047569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.047569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.664728 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -91.221 Base-Backbone interact. energy: 0.274 local terms energy: -107.866233 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 4.617 (S_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: 494 Temperature: 1.350000 Total energy: -299.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.500284 (E_RNA) where: Base-Base interactions energy: -192.559 where: short stacking energy: -74.197 Base-Backbone interact. energy: -1.132 local terms energy: -110.809465 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -488.071499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189472 (E_RNA) where: Base-Base interactions energy: -346.032 where: short stacking energy: -129.567 Base-Backbone interact. energy: 1.260 local terms energy: -145.417988 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -438.685010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.685010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.247515 (E_RNA) where: Base-Base interactions energy: -289.228 where: short stacking energy: -144.787 Base-Backbone interact. energy: 2.193 local terms energy: -156.212499 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 4.563 (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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -415.798559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.580249 (E_RNA) where: Base-Base interactions energy: -271.420 where: short stacking energy: -116.069 Base-Backbone interact. energy: -1.301 local terms energy: -145.859991 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -436.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.120148 (E_RNA) where: Base-Base interactions energy: -298.919 where: short stacking energy: -126.584 Base-Backbone interact. energy: -1.401 local terms energy: -136.799667 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -383.795517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.795517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121608 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -116.784 Base-Backbone interact. energy: -1.606 local terms energy: -133.836786 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 2.326 (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: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -362.610788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.610788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.899677 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.840 local terms energy: -136.899357 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -328.020208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431086 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -91.516 Base-Backbone interact. energy: -1.272 local terms energy: -124.816162 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 6.411 (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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -324.126900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.126900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.629805 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -94.625 Base-Backbone interact. energy: -1.777 local terms energy: -109.117856 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 1.503 (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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -315.435188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.435188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.635999 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -88.728 Base-Backbone interact. energy: 0.871 local terms energy: -105.987824 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -281.213948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.213948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216537 (E_RNA) where: Base-Base interactions energy: -179.167 where: short stacking energy: -68.936 Base-Backbone interact. energy: -1.220 local terms energy: -102.829691 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 2.003 (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: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -490.445520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.675762 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -133.524 Base-Backbone interact. energy: -0.088 local terms energy: -146.993958 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -410.727810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.598373 (E_RNA) where: Base-Base interactions energy: -269.075 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.560 local terms energy: -145.963463 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. 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: -428.763918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.763918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734802 (E_RNA) where: Base-Base interactions energy: -291.485 where: short stacking energy: -132.352 Base-Backbone interact. energy: -1.461 local terms energy: -142.788473 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 6.971 (S_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: 496 Temperature: 1.050000 Total energy: -446.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906161 (E_RNA) where: Base-Base interactions energy: -310.087 where: short stacking energy: -135.010 Base-Backbone interact. energy: -1.022 local terms energy: -136.796696 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -392.016447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.016447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229930 (E_RNA) where: Base-Base interactions energy: -255.782 where: short stacking energy: -98.063 Base-Backbone interact. energy: 1.617 local terms energy: -138.064621 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -334.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196221 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -92.432 Base-Backbone interact. energy: -1.707 local terms energy: -107.055120 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 3.168 (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: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -353.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.013858 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.007 local terms energy: -130.080227 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -318.190595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.435815 (E_RNA) where: Base-Base interactions energy: -205.643 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.750 local terms energy: -115.042356 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 3.245 (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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -304.900165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.900165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.546991 (E_RNA) where: Base-Base interactions energy: -195.753 where: short stacking energy: -80.528 Base-Backbone interact. energy: -1.032 local terms energy: -110.761985 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -308.076236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.076236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.036006 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.301 local terms energy: -114.685777 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -491.764734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.569490 (E_RNA) where: Base-Base interactions energy: -338.674 where: short stacking energy: -130.042 Base-Backbone interact. energy: 0.007 local terms energy: -155.903231 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -420.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009724 (E_RNA) where: Base-Base interactions energy: -291.855 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.446 local terms energy: -132.708366 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -401.242755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.068601 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.072 local terms energy: -138.229566 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 4.826 (S_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: 497 Temperature: 1.050000 Total energy: -434.911213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.101284 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -119.904 Base-Backbone interact. energy: 4.475 local terms energy: -140.308013 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -381.021770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.234265 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -102.177 Base-Backbone interact. energy: 4.307 local terms energy: -120.891140 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -389.499859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.911380 (E_RNA) where: Base-Base interactions energy: -258.751 where: short stacking energy: -112.684 Base-Backbone interact. energy: 1.427 local terms energy: -132.587938 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -345.466483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462162 (E_RNA) where: Base-Base interactions energy: -219.665 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.770 local terms energy: -135.027249 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -26.030 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -315.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.000837 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -91.345 Base-Backbone interact. energy: -1.301 local terms energy: -102.089834 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -321.707088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.707088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907432 (E_RNA) where: Base-Base interactions energy: -220.865 where: short stacking energy: -94.996 Base-Backbone interact. energy: 1.549 local terms energy: -104.591659 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -296.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.583030 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.609 local terms energy: -110.710539 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 6.018 (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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -456.013522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903074 (E_RNA) where: Base-Base interactions energy: -316.686 where: short stacking energy: -134.314 Base-Backbone interact. energy: -1.922 local terms energy: -144.294590 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 6.890 (S_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: 498 Temperature: 0.950000 Total energy: -478.147088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632089 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.453 local terms energy: -158.594970 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -452.797524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.840742 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.114 local terms energy: -135.112874 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -402.855536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.855536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653233 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.826 local terms energy: -141.442390 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 6.798 (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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -363.109924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.109924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057095 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.611 local terms energy: -133.584809 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.947 (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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -375.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356069 (E_RNA) where: Base-Base interactions energy: -252.951 where: short stacking energy: -118.090 Base-Backbone interact. energy: 1.235 local terms energy: -126.640572 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 2.790 (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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -350.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.520733 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -97.111 Base-Backbone interact. energy: -1.015 local terms energy: -121.886621 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -343.461814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.461814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919340 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.275 local terms energy: -132.925568 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -330.735314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.056198 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.913 local terms energy: -118.800102 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -290.806956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.806956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.160985 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.396 local terms energy: -106.736434 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 6.354 (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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -446.764425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.764425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.517292 (E_RNA) where: Base-Base interactions energy: -304.613 where: short stacking energy: -135.874 Base-Backbone interact. energy: -1.991 local terms energy: -145.913905 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 5.753 (S_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: -488.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.594221 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -148.845 Base-Backbone interact. energy: 1.704 local terms energy: -138.131909 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -448.692013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065509 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.761 local terms energy: -139.734122 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -398.552409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.552409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.015024 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -111.118 Base-Backbone interact. energy: -2.546 local terms energy: -123.604251 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -389.148301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.148301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.272966 (E_RNA) where: Base-Base interactions energy: -253.851 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.645 local terms energy: -140.776623 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -377.785249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.785249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623946 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -99.750 Base-Backbone interact. energy: 1.318 local terms energy: -128.298238 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -359.167569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.167569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905826 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.689 local terms energy: -128.530213 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 4.738 (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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -323.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.366893 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -86.137 Base-Backbone interact. energy: -2.306 local terms energy: -120.103136 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 12.118 (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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -307.866538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.866538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.948771 (E_RNA) where: Base-Base interactions energy: -196.469 where: short stacking energy: -83.833 Base-Backbone interact. energy: -1.546 local terms energy: -112.934606 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -325.896506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.896506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427654 (E_RNA) where: Base-Base interactions energy: -217.286 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.073 local terms energy: -115.069015 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -486.518057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.518057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239188 (E_RNA) where: Base-Base interactions energy: -344.835 where: short stacking energy: -140.527 Base-Backbone interact. energy: 1.822 local terms energy: -146.226624 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -433.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362577 (E_RNA) where: Base-Base interactions energy: -294.419 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.709 local terms energy: -143.234597 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 4.863 (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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -437.682952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.682952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293458 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -135.648 Base-Backbone interact. energy: -1.744 local terms energy: -146.836295 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -394.396603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.396603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.215944 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.971 local terms energy: -142.227219 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 1.819 (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: 500 Temperature: 1.100000 Total energy: -387.899112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.292800 (E_RNA) where: Base-Base interactions energy: -276.976 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.509 local terms energy: -110.807696 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -365.147781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.147781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.404885 (E_RNA) where: Base-Base interactions energy: -250.200 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.181 local terms energy: -125.023773 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -28.914 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: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -350.550506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.550506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.180807 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -103.754 Base-Backbone interact. energy: 3.745 local terms energy: -116.435283 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -331.629034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.629034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.553216 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.185 local terms energy: -116.519239 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -308.382068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.541987 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -92.445 Base-Backbone interact. energy: -1.391 local terms energy: -104.732897 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -300.168267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.168267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.122791 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.855 local terms energy: -93.954381 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 5.955 (S_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: 501 Temperature: 0.900000 Total energy: -486.569634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142110 (E_RNA) where: Base-Base interactions energy: -336.597 where: short stacking energy: -134.710 Base-Backbone interact. energy: 1.084 local terms energy: -153.629142 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 2.572 (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: 501 Temperature: 0.950000 Total energy: -443.377106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.377106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898152 (E_RNA) where: Base-Base interactions energy: -300.004 where: short stacking energy: -139.964 Base-Backbone interact. energy: -1.498 local terms energy: -145.395771 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 3.521 (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: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -430.932082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.932082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.412591 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.658 local terms energy: -127.782173 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 3.481 (S_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: 501 Temperature: 1.050000 Total energy: -379.677060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.677060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.943752 (E_RNA) where: Base-Base interactions energy: -269.326 where: short stacking energy: -104.476 Base-Backbone interact. energy: 2.922 local terms energy: -113.539533 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -381.258201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.873202 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -110.237 Base-Backbone interact. energy: -1.046 local terms energy: -123.968742 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 1.615 (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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -370.157275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.157275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.162784 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.892 local terms energy: -128.092393 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -352.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305435 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.805 local terms energy: -128.041586 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -325.717549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.982770 (E_RNA) where: Base-Base interactions energy: -225.126 where: short stacking energy: -91.113 Base-Backbone interact. energy: -1.592 local terms energy: -102.264430 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 3.265 (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: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -310.838154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.838154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.712902 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -88.183 Base-Backbone interact. energy: -2.494 local terms energy: -123.184914 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 4.875 (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: 501 Temperature: 1.350000 Total energy: -305.520173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.520173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.579186 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -74.633 Base-Backbone interact. energy: 0.312 local terms energy: -112.182953 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22541224 moves confirmed later: 24529704 all moves confirmed: 47070928 percent of confirmed moves: 5.883866 current total energy: -454.664329 recalc. total energy: -454.664329 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32536141 moves confirmed later: 37287068 all moves confirmed: 69823209 percent of confirmed moves: 8.727901 current total energy: -352.531747 recalc. total energy: -352.531747 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33760100 moves confirmed later: 38888265 all moves confirmed: 72648365 percent of confirmed moves: 9.081046 current total energy: -374.553323 recalc. total energy: -374.553323 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32626574 moves confirmed later: 37487681 all moves confirmed: 70114255 percent of confirmed moves: 8.764282 current total energy: -333.565709 recalc. total energy: -333.565709 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36823023 moves confirmed later: 42937170 all moves confirmed: 79760193 percent of confirmed moves: 9.970024 current total energy: -331.891356 recalc. total energy: -331.891356 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 35157932 moves confirmed later: 40786312 all moves confirmed: 75944244 percent of confirmed moves: 9.493030 current total energy: -264.621171 recalc. total energy: -264.621171 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25964402 moves confirmed later: 28844043 all moves confirmed: 54808445 percent of confirmed moves: 6.851056 current total energy: -293.073816 recalc. total energy: -293.073816 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 35318652 moves confirmed later: 41003303 all moves confirmed: 76321955 percent of confirmed moves: 9.540244 current total energy: -256.744090 recalc. total energy: -256.744090 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30809126 moves confirmed later: 35136687 all moves confirmed: 65945813 percent of confirmed moves: 8.243227 current total energy: -252.809142 recalc. total energy: -252.809142 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 33055194 moves confirmed later: 38014085 all moves confirmed: 71069279 percent of confirmed moves: 8.883660 current total energy: -217.766636 recalc. total energy: -217.766636 out arg RESULTS//1/46FL_2GC_5-c18ee857_01 Time of doing 8000000 iterations: 5055.846 seconds